Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_n-octanol.com Output=isavuconazole_2113413_PW6B95D3_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-71231.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 71233. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-octanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=25,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=25,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23267 5.3278 7.76413 F -0.16744 7.34613 1.44808 F 3.06061 10.11467 4.83284 O 2.79307 5.89937 5.09923 H 1.83919 5.73554 5.08435 N 4.78964 6.2553 1.47745 N 4.77344 8.24938 2.54277 N 4.7107 7.23183 3.43082 N 1.92626 7.69826 8.77806 N -0.17192 9.20611 15.9092 C 4.82409 7.60974 1.39354 C 4.70645 6.05563 2.77293 C 4.48306 7.50037 4.8232 C 2.99929 7.29382 5.1916 C 2.09462 8.06316 4.17156 C 1.31023 7.35106 3.26486 C 0.583 8.0418 2.31164 C 0.54927 9.43783 2.29193 C 1.3701 10.09067 3.16874 C 2.15551 9.44895 4.0711 C 2.64719 7.8156 6.51728 C 2.26356 7.0963 7.63701 C 1.75889 5.48605 9.38558 C 1.65294 6.82002 9.75735 C 1.26445 7.30976 11.08585 C 1.0745 6.44093 12.16304 C 0.70507 6.92447 13.40389 C 0.51986 8.29726 13.58826 C 0.71121 9.17421 12.51711 C 1.08049 8.68136 11.27987 C 0.13806 8.80013 14.86934 H 4.89488 8.13909 0.45771 H 4.64344 5.1075 3.27975 H 1.31402 6.27202 3.22615 H -0.16697 9.9402 1.65082 H 2.66063 8.88847 6.64633 H 1.57136 4.61339 9.98922 H 1.22277 5.37633 12.04076 H 0.56074 6.2486 14.235 H 0.56813 10.2357 12.6633 H 1.23186 9.34936 10.44421 H 4.77698 8.52762 5.00931 H 5.07911 6.82423 5.43583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7733 estimate D2E/DX2 ! ! R2 R(1,23) 1.6967 estimate D2E/DX2 ! ! R3 R(2,17) 1.339 estimate D2E/DX2 ! ! R4 R(3,20) 1.3574 estimate D2E/DX2 ! ! R5 R(4,5) 0.968 estimate D2E/DX2 ! ! R6 R(4,14) 1.4126 estimate D2E/DX2 ! ! R7 R(6,11) 1.3575 estimate D2E/DX2 ! ! R8 R(6,12) 1.3134 estimate D2E/DX2 ! ! R9 R(7,8) 1.352 estimate D2E/DX2 ! ! R10 R(7,11) 1.3162 estimate D2E/DX2 ! ! R11 R(8,12) 1.3477 estimate D2E/DX2 ! ! R12 R(8,13) 1.4362 estimate D2E/DX2 ! ! R13 R(9,22) 1.3335 estimate D2E/DX2 ! ! R14 R(9,24) 1.3435 estimate D2E/DX2 ! ! R15 R(10,31) 1.1585 estimate D2E/DX2 ! ! R16 R(11,32) 1.0775 estimate D2E/DX2 ! ! R17 R(12,33) 1.0769 estimate D2E/DX2 ! ! R18 R(13,14) 1.5427 estimate D2E/DX2 ! ! R19 R(13,42) 1.0846 estimate D2E/DX2 ! ! R20 R(13,43) 1.0898 estimate D2E/DX2 ! ! R21 R(14,15) 1.5655 estimate D2E/DX2 ! ! R22 R(14,21) 1.4675 estimate D2E/DX2 ! ! R23 R(15,16) 1.3944 estimate D2E/DX2 ! ! R24 R(15,20) 1.3908 estimate D2E/DX2 ! ! R25 R(16,17) 1.3837 estimate D2E/DX2 ! ! R26 R(16,34) 1.0797 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.367 estimate D2E/DX2 ! ! R29 R(18,35) 1.0846 estimate D2E/DX2 ! ! R30 R(19,20) 1.3575 estimate D2E/DX2 ! ! R31 R(21,22) 1.385 estimate D2E/DX2 ! ! R32 R(21,36) 1.0807 estimate D2E/DX2 ! ! R33 R(23,24) 1.3889 estimate D2E/DX2 ! ! R34 R(23,37) 1.0775 estimate D2E/DX2 ! ! R35 R(24,25) 1.4682 estimate D2E/DX2 ! ! R36 R(25,26) 1.3969 estimate D2E/DX2 ! ! R37 R(25,30) 1.3974 estimate D2E/DX2 ! ! R38 R(26,27) 1.382 estimate D2E/DX2 ! ! R39 R(26,38) 1.0818 estimate D2E/DX2 ! ! R40 R(27,28) 1.3975 estimate D2E/DX2 ! ! R41 R(27,39) 1.0809 estimate D2E/DX2 ! ! R42 R(28,29) 1.3975 estimate D2E/DX2 ! ! R43 R(28,31) 1.4282 estimate D2E/DX2 ! ! R44 R(29,30) 1.382 estimate D2E/DX2 ! ! R45 R(29,40) 1.081 estimate D2E/DX2 ! ! R46 R(30,41) 1.0805 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8742 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.1761 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.372 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0952 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.6548 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.2263 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.491 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.3397 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4633 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0612 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4742 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4028 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9939 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6032 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.0342 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4888 estimate D2E/DX2 ! ! A17 A(8,13,43) 110.0165 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2727 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.9818 estimate D2E/DX2 ! ! A20 A(42,13,43) 110.0556 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8895 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.9862 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0252 estimate D2E/DX2 ! ! A24 A(13,14,15) 109.5362 estimate D2E/DX2 ! ! A25 A(13,14,21) 113.5078 estimate D2E/DX2 ! ! A26 A(15,14,21) 105.9748 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.8525 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.76 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.1115 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.2514 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.1186 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4266 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.6519 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.7832 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.4277 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9896 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.1619 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6725 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.2287 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.511 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.7993 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5837 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.742 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2497 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.9907 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.6092 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.499 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.8312 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5124 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5598 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9252 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6599 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.691 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6453 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7534 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1996 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0469 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7369 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4167 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8445 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8403 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4827 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6768 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.813 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9765 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.2104 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9327 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6298 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.4374 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6296 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7501 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.899 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9824 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.0967 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.1032 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.3082 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1451 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -164.9337 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -46.7309 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.508 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2624 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.8508 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8518 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.2275 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9284 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.6792 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4143 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1812 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1823 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8929 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.9381 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.1371 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 98.6695 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.0197 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -141.8512 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2467 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.064 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.2325 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.4901 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.8268 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.747 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9239 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.421 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.7599 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -167.976 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5484 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2707 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -48.9454 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.2676 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.4485 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 71.3354 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.7431 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.6552 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 110.6059 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.3061 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5866 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 59.5014 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 5.4414 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.9455 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -113.1288 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 68.4843 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 126.617 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -51.7699 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -175.7925 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -1.0577 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.78 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 172.9547 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.0035 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 179.3299 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -170.953 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 5.3733 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9177 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -4.1855 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.1526 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1152 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -177.9412 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.7021 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 6.3741 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -168.9826 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.6991 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.4282 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.0728 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -3.1288 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 5.2496 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -177.7932 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3326 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.6246 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.6683 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9512 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.735 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5479 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.8152 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.1293 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 5.9351 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -174.1204 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8142 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.6978 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2412 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.2468 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8196 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1459 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2344 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8001 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0778 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9012 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.4181 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4053 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0952 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9995 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.7296 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1757 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1018 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9364 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9932 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0313 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0646 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9705 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8969 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.068 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232672 5.327795 7.764129 2 9 0 -0.167440 7.346127 1.448081 3 9 0 3.060614 10.114670 4.832842 4 8 0 2.793072 5.899374 5.099229 5 1 0 1.839188 5.735541 5.084351 6 7 0 4.789637 6.255296 1.477453 7 7 0 4.773436 8.249377 2.542768 8 7 0 4.710695 7.231826 3.430816 9 7 0 1.926260 7.698256 8.778063 10 7 0 -0.171916 9.206107 15.909198 11 6 0 4.824086 7.609741 1.393542 12 6 0 4.706448 6.055631 2.772930 13 6 0 4.483058 7.500373 4.823196 14 6 0 2.999290 7.293818 5.191599 15 6 0 2.094619 8.063164 4.171557 16 6 0 1.310225 7.351058 3.264859 17 6 0 0.582996 8.041804 2.311644 18 6 0 0.549273 9.437828 2.291933 19 6 0 1.370096 10.090671 3.168737 20 6 0 2.155514 9.448954 4.071097 21 6 0 2.647191 7.815596 6.517276 22 6 0 2.263558 7.096303 7.637008 23 6 0 1.758891 5.486047 9.385583 24 6 0 1.652944 6.820020 9.757347 25 6 0 1.264445 7.309761 11.085853 26 6 0 1.074504 6.440928 12.163044 27 6 0 0.705065 6.924466 13.403894 28 6 0 0.519857 8.297265 13.588258 29 6 0 0.711207 9.174208 12.517107 30 6 0 1.080495 8.681363 11.279869 31 6 0 0.138064 8.800125 14.869337 32 1 0 4.894879 8.139092 0.457714 33 1 0 4.643435 5.107502 3.279747 34 1 0 1.314023 6.272016 3.226152 35 1 0 -0.166970 9.940196 1.650816 36 1 0 2.660625 8.888471 6.646331 37 1 0 1.571363 4.613392 9.989223 38 1 0 1.222767 5.376327 12.040762 39 1 0 0.560742 6.248604 14.235004 40 1 0 0.568134 10.235698 12.663300 41 1 0 1.231865 9.349355 10.444207 42 1 0 4.776982 8.527624 5.009312 43 1 0 5.079112 6.824234 5.435833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051714 0.000000 3 F 5.673809 5.435234 0.000000 4 O 2.782525 4.918191 4.232170 0.000000 5 H 2.739032 4.454549 4.553231 0.967966 0.000000 6 N 6.849863 5.075765 5.398419 4.150929 4.688817 7 N 6.500287 5.140667 3.414310 3.997480 4.624806 8 N 5.342615 5.266925 3.605445 2.869897 3.635739 9 N 2.596350 7.631265 4.763463 4.185828 4.183699 10 N 9.336246 14.580242 11.574126 11.686790 11.544119 11 C 7.246177 4.998780 4.605788 4.558782 5.103363 12 C 5.617952 5.213002 4.840228 3.016138 3.696797 13 C 4.293416 5.748245 2.976237 2.344236 3.189496 14 C 3.327290 4.903554 2.844235 1.412633 1.945653 15 C 4.517508 3.612253 2.362016 2.455687 2.513218 16 C 5.018758 2.341837 3.627669 2.769681 2.490030 17 C 6.310061 1.338978 4.097780 4.152719 3.819001 18 C 7.047775 2.366638 3.636092 5.043432 4.813357 19 C 6.674328 3.585693 2.372272 4.828937 4.780877 20 C 5.534292 4.086344 1.357438 3.750074 3.862147 21 C 2.813472 5.817155 2.879927 2.388314 2.651937 22 C 1.773340 6.653945 4.196330 2.855407 2.923666 23 C 1.696651 8.377027 6.621638 4.428679 4.309210 24 C 2.556509 8.522587 6.089910 4.883190 4.800799 25 C 3.987418 9.743627 7.084764 6.337630 6.231093 26 C 4.683041 10.824613 8.436402 7.290010 7.154733 27 C 6.057218 11.995021 9.443990 8.624271 8.480246 28 C 6.758104 12.196759 9.296005 9.109391 8.978836 29 C 6.300837 11.253321 8.090248 8.371596 8.266960 30 C 4.993431 10.000213 6.894882 6.990901 6.902023 31 C 8.180980 13.503242 10.535680 10.531782 10.393818 32 H 8.268884 5.218879 5.138986 5.565752 6.043184 33 H 5.096076 5.613462 5.476236 2.713194 3.393351 34 H 4.725326 2.551467 4.516417 2.415547 2.004123 35 H 8.025280 2.601979 4.535750 6.081253 5.787310 36 H 3.756465 6.115438 2.225376 3.368348 3.613241 37 H 2.428733 9.134680 7.685714 5.201765 5.038722 38 H 4.394525 10.863594 8.819506 7.136128 6.992901 39 H 6.746515 12.854579 10.468834 9.411038 9.253762 40 H 7.131625 11.604819 8.218466 8.998290 8.905474 41 H 4.935319 9.322085 5.951256 6.550460 6.492807 42 H 4.929649 6.206900 2.344307 3.294189 4.053639 43 H 3.970203 6.610662 3.907032 2.488905 3.435971 6 7 8 9 10 6 N 0.000000 7 N 2.260867 0.000000 8 N 2.185285 1.352027 0.000000 9 N 7.973705 6.876703 6.046791 0.000000 10 N 15.543473 14.284022 13.544286 7.584790 0.000000 11 C 1.357479 1.316214 2.075130 7.933245 15.434140 12 C 1.313411 2.206804 1.347689 6.818305 14.362642 13 C 3.583044 2.417784 1.436196 4.713528 12.144042 14 C 4.251911 3.328212 2.456238 3.765327 11.339326 15 C 4.217784 3.140651 2.843180 4.624003 12.008985 16 C 4.062244 3.649962 3.406604 5.558369 12.865351 17 C 4.645785 4.201939 4.352759 6.613392 13.668174 18 C 5.364007 4.395326 4.845713 6.855077 13.638318 19 C 5.409603 3.919812 4.404689 6.123521 12.863887 20 C 4.885186 3.260106 3.443046 5.027229 12.067168 21 C 5.694245 4.528333 3.758334 2.375851 9.903993 22 C 6.710327 5.794855 4.868151 1.333463 8.877609 23 C 8.503863 7.971674 6.871691 2.300209 7.753993 24 C 8.872114 7.989411 7.038780 1.343502 6.846079 25 C 10.288840 9.283329 8.395374 2.432041 5.378096 26 C 11.314527 10.464334 9.492060 3.710048 4.820109 27 C 12.624243 11.673521 10.751829 4.846481 3.500218 28 C 13.002779 11.836303 11.039561 5.047252 2.586756 29 C 12.125494 10.809461 10.115801 4.199433 3.505311 30 C 10.757829 9.495334 8.768531 2.817952 4.824373 31 C 14.403328 13.180831 12.418063 6.443243 1.158542 32 H 2.144675 2.091497 3.113903 8.845069 16.295990 33 H 2.141745 3.229770 2.130751 6.657817 14.124065 34 H 3.890774 4.042834 3.535605 5.764782 13.102540 35 H 6.178713 5.297363 5.856218 7.759224 14.277268 36 H 6.179288 4.659575 4.157739 2.549546 9.691485 37 H 9.246803 8.883881 7.728150 3.333054 7.692734 38 H 11.183856 10.539144 9.473103 4.065890 5.619355 39 H 13.440190 12.588021 11.615477 5.808987 3.476570 40 H 12.601106 11.138007 10.555701 4.835099 3.484765 41 H 10.130825 8.728426 8.110107 2.446293 5.644223 42 H 4.199722 2.482191 2.043315 4.797703 11.989973 43 H 4.009521 3.239490 2.078931 4.677060 11.955668 11 12 13 14 15 11 C 0.000000 12 C 2.081300 0.000000 13 C 3.448302 2.518089 0.000000 14 C 4.225509 3.208965 1.542710 0.000000 15 C 3.920835 3.578826 2.538899 1.565506 0.000000 16 C 3.989482 3.668032 3.538019 2.562917 1.394443 17 C 4.360784 4.600057 4.670281 3.833028 2.396818 18 C 4.735297 5.380773 5.063170 4.359751 2.794778 19 C 4.608294 5.250662 4.374633 3.816888 2.375156 20 C 4.203960 4.439273 3.127312 2.571399 1.390760 21 C 5.570808 4.621487 2.517872 1.467530 2.422607 22 C 6.767628 5.541657 3.606521 2.561316 3.601765 23 C 8.819196 7.262210 5.682778 4.732455 5.825831 24 C 8.979590 7.660957 5.728723 4.783637 5.739472 25 C 10.329662 9.084323 7.043911 6.144280 7.004591 26 C 11.463318 10.075401 8.161742 7.282394 8.218038 27 C 12.715522 11.392249 9.393257 8.534734 9.405506 28 C 12.950296 11.812019 9.652373 8.812399 9.550337 29 C 11.962317 10.983463 8.730684 7.901535 8.532084 30 C 10.625550 9.613013 7.393294 6.532541 7.206852 31 C 14.316874 13.218375 11.022399 10.203636 10.900170 32 H 1.077496 3.120343 4.431139 5.168889 4.651865 33 H 3.138727 1.076932 2.851980 3.337419 4.003464 34 H 4.179535 3.429399 3.755289 2.783377 2.170560 35 H 5.514331 6.332392 6.135103 5.437432 3.871972 36 H 5.823015 5.216667 2.927781 2.184916 2.669457 37 H 9.666646 7.998981 6.595488 5.678103 6.783801 38 H 11.459534 9.924223 8.199654 7.331019 8.360838 39 H 13.598968 12.190294 10.272956 9.424551 10.340134 40 H 12.329486 11.507303 9.180189 8.389964 8.897177 41 H 9.891655 9.042668 6.751648 5.910915 6.461019 42 H 3.730753 3.334236 1.084562 2.171565 2.848268 43 H 4.125794 2.796548 1.089848 2.146117 3.469948 16 17 18 19 20 16 C 0.000000 17 C 1.383695 0.000000 18 C 2.424921 1.396570 0.000000 19 C 2.741952 2.356266 1.367019 0.000000 20 C 2.401187 2.747464 2.396989 1.357548 0.000000 21 C 3.547040 4.690353 4.988629 4.244956 2.982180 22 C 4.482123 5.663723 6.082051 5.452519 4.273448 23 C 6.414268 7.612834 8.209727 7.746154 6.641212 24 C 6.523179 7.620764 7.987704 7.361178 6.284689 25 C 7.821237 8.831025 9.075967 8.391981 7.387622 26 C 8.947715 9.992721 10.329381 9.711105 8.700368 27 C 10.166033 11.149052 11.393724 10.734317 9.776397 28 C 10.396757 11.279684 11.353797 10.606867 9.725128 29 C 9.449169 10.268897 10.229853 9.416266 8.573015 30 C 8.127907 9.004754 9.035343 8.237747 7.328796 31 C 11.753198 12.588434 12.600272 11.835855 11.004230 32 H 4.620693 4.694556 4.892378 4.856171 4.719788 33 H 4.017966 5.102403 6.040667 5.963141 5.065984 34 H 1.079743 2.121998 3.388211 3.819498 3.393372 35 H 3.389819 2.145468 1.084624 2.165479 3.390134 36 H 3.952413 4.880871 4.870358 3.899283 2.683488 37 H 7.264990 8.466174 9.141560 8.749864 7.664731 38 H 8.995759 10.107908 10.582488 10.047864 8.998437 39 H 11.050847 12.057470 12.361562 11.742180 10.774532 40 H 9.859135 10.581596 10.402029 9.529475 8.772952 41 H 7.452675 8.262524 8.181279 7.314446 6.440464 42 H 4.055346 5.010285 5.107460 4.175848 2.932779 43 H 4.381231 5.608751 6.102001 5.437475 4.159217 21 22 23 24 25 21 C 0.000000 22 C 1.385047 0.000000 23 C 3.800403 2.430047 0.000000 24 C 3.532387 2.223740 1.388855 0.000000 25 C 4.799974 3.596988 2.541914 1.468232 0.000000 26 C 6.019780 4.725290 3.015704 2.503134 1.396885 27 C 7.210511 5.976236 4.396183 3.769176 2.415507 28 C 7.399753 6.316659 5.205826 4.259345 2.791345 29 C 6.449173 5.526559 4.950416 3.747712 2.414689 30 C 5.087866 4.145177 3.776054 2.471916 1.397416 31 C 8.776214 7.728345 6.609217 5.687541 4.219558 32 H 6.471093 7.717093 9.827508 9.936462 11.261669 33 H 4.669085 5.348352 6.763514 7.337238 8.786513 34 H 3.871882 4.586580 6.225291 6.562902 7.928069 35 H 6.009647 7.059015 9.130991 8.874876 9.898892 36 H 1.080693 2.085898 4.460170 3.869410 4.914367 37 H 4.844165 3.489541 1.077532 2.220277 2.926978 38 H 6.203863 4.840931 2.710986 2.735560 2.156793 39 H 8.146905 6.866712 5.053112 4.644226 3.396823 40 H 6.924809 6.163917 5.892412 4.613917 3.396218 41 H 4.447061 3.744463 4.040246 2.654547 2.138391 42 H 2.704986 3.907783 6.124689 5.934590 7.123585 43 H 2.840169 3.584207 5.330585 5.514901 6.834482 26 27 28 29 30 26 C 0.000000 27 C 1.382029 0.000000 28 C 2.405173 1.397451 0.000000 29 C 2.779958 2.418216 1.397501 0.000000 30 C 2.408232 2.781927 2.406347 1.382038 0.000000 31 C 3.710357 2.446857 1.428215 2.449779 3.713026 32 H 12.429553 13.661385 13.841135 12.806387 11.487499 33 H 9.665829 11.014103 11.551791 10.831867 9.458804 34 H 8.941697 10.216798 10.587992 9.752331 8.409628 35 H 11.148680 12.165111 12.069527 10.928596 9.790786 36 H 6.240222 7.303847 7.288536 6.192567 4.899937 37 H 2.883098 4.213254 5.256390 5.284989 4.295941 38 H 1.081809 2.126706 3.379453 3.861670 3.394475 39 H 2.143352 1.080908 2.148712 3.396022 3.862808 40 H 3.860951 3.395804 2.148348 1.081020 2.142977 41 H 3.382028 3.862299 3.391004 2.144452 1.080489 42 H 8.320969 9.466765 9.579900 8.562452 7.280628 43 H 7.838315 9.090233 9.456144 8.645543 7.320562 31 32 33 34 35 31 C 0.000000 32 H 15.190758 0.000000 33 H 12.971215 4.149413 0.000000 34 H 11.972384 4.896198 3.527598 0.000000 35 H 13.271100 5.503615 7.010588 4.258001 0.000000 36 H 8.601683 6.622118 5.437017 4.511851 5.835802 37 H 6.587761 10.692333 7.395866 6.968241 10.046177 38 H 4.571631 12.461311 9.408965 8.860470 11.432902 39 H 2.662948 14.566139 11.746836 11.034618 13.134657 40 H 2.666914 13.118415 11.443668 10.262889 11.040947 41 H 4.591278 10.705720 8.997867 7.847107 8.923540 42 H 10.900179 4.569672 3.834901 4.501057 6.141459 43 H 10.830932 5.152132 2.790285 4.400401 7.180317 36 37 38 39 40 36 H 0.000000 37 H 5.535135 0.000000 38 H 6.595641 2.216394 0.000000 39 H 8.304599 4.660679 2.452314 0.000000 40 H 6.511333 6.306146 4.942629 4.285700 0.000000 41 H 4.083826 4.769865 4.281825 4.943198 2.480023 42 H 2.699816 7.099065 8.485541 10.396346 8.900306 43 H 3.402273 6.158367 7.784145 9.908200 9.177325 41 42 43 41 H 0.000000 42 H 6.540732 0.000000 43 H 6.801570 1.781780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392423 0.0583594 0.0556532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3526184308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3173142061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.80D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3313 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3302 225. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00930 SCF Done: E(RPW6B95D3) = -1756.80148735 A.U. after 19 cycles NFock= 19 Conv=0.89D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32974 -24.90012 -24.89997 -19.36061 -14.57425 Alpha occ. eigenvalues -- -14.51384 -14.50845 -14.49141 -14.47547 -10.42109 Alpha occ. eigenvalues -- -10.40837 -10.39830 -10.39131 -10.38545 -10.38161 Alpha occ. eigenvalues -- -10.37713 -10.37262 -10.37181 -10.36600 -10.36146 Alpha occ. eigenvalues -- -10.35605 -10.35257 -10.34967 -10.34291 -10.34190 Alpha occ. eigenvalues -- -10.33850 -10.33351 -10.32543 -10.31890 -10.29653 Alpha occ. eigenvalues -- -8.11595 -6.05252 -6.04902 -6.04693 -1.26266 Alpha occ. eigenvalues -- -1.25710 -1.11985 -1.10437 -1.02862 -0.94716 Alpha occ. eigenvalues -- -0.94267 -0.91560 -0.90093 -0.87903 -0.86246 Alpha occ. eigenvalues -- -0.85888 -0.83340 -0.80003 -0.79869 -0.77486 Alpha occ. eigenvalues -- -0.76819 -0.74475 -0.69471 -0.68316 -0.65791 Alpha occ. eigenvalues -- -0.65620 -0.64148 -0.63511 -0.62464 -0.61591 Alpha occ. eigenvalues -- -0.59903 -0.58909 -0.57445 -0.56550 -0.55897 Alpha occ. eigenvalues -- -0.54824 -0.53978 -0.52590 -0.52023 -0.51387 Alpha occ. eigenvalues -- -0.49764 -0.49254 -0.48885 -0.48280 -0.47801 Alpha occ. eigenvalues -- -0.47149 -0.46405 -0.46083 -0.45661 -0.45412 Alpha occ. eigenvalues -- -0.44620 -0.44442 -0.43591 -0.43296 -0.43002 Alpha occ. eigenvalues -- -0.42624 -0.40747 -0.40455 -0.39624 -0.39004 Alpha occ. eigenvalues -- -0.38749 -0.38364 -0.38000 -0.36931 -0.35785 Alpha occ. eigenvalues -- -0.35308 -0.34184 -0.33506 -0.32922 -0.32364 Alpha occ. eigenvalues -- -0.31049 -0.30318 -0.29314 -0.28545 -0.27548 Alpha occ. eigenvalues -- -0.26901 -0.25069 -0.19453 Alpha virt. eigenvalues -- -0.15103 -0.06763 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0.56839 0.57334 0.57978 0.58375 Alpha virt. eigenvalues -- 0.59026 0.59643 0.60007 0.60293 0.60700 Alpha virt. eigenvalues -- 0.61425 0.61667 0.62646 0.62901 0.63220 Alpha virt. eigenvalues -- 0.64347 0.64721 0.65454 0.66397 0.66616 Alpha virt. eigenvalues -- 0.66860 0.67464 0.67531 0.68142 0.68973 Alpha virt. eigenvalues -- 0.70897 0.70980 0.71741 0.71833 0.73050 Alpha virt. eigenvalues -- 0.73126 0.73416 0.74194 0.75434 0.76397 Alpha virt. eigenvalues -- 0.76891 0.77248 0.77736 0.78176 0.79059 Alpha virt. eigenvalues -- 0.79201 0.79628 0.80240 0.80301 0.81062 Alpha virt. eigenvalues -- 0.82623 0.82783 0.83404 0.83747 0.84387 Alpha virt. eigenvalues -- 0.84658 0.85011 0.86301 0.86538 0.87110 Alpha virt. eigenvalues -- 0.87415 0.88137 0.88791 0.89053 0.89454 Alpha virt. eigenvalues -- 0.90278 0.90580 0.91105 0.91889 0.93037 Alpha virt. eigenvalues -- 0.93539 0.94319 0.94833 0.95592 0.96791 Alpha virt. eigenvalues -- 0.97858 0.99262 0.99575 1.00631 1.01645 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000954 0.000025 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017359 4 O 0.000000 0.000000 0.004839 0.007917 -0.000000 0.002838 5 H 0.000000 0.000000 -0.000187 0.000500 -0.000000 -0.000044 6 N 0.000000 -0.042293 -0.030601 0.000067 0.000000 -0.000000 7 N 0.000000 -0.048896 0.003389 -0.000069 -0.000001 -0.000014 8 N 0.000000 0.005692 -0.043215 0.000038 -0.000000 0.000067 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000603 10 N 0.901688 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403383 0.005373 -0.000039 0.000001 -0.000000 12 C 0.000000 0.006000 0.391009 0.001299 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001898 -0.000787 0.000001 -0.001807 14 C 0.000000 0.000001 -0.000427 -0.009806 0.000012 -0.024744 15 C -0.000000 0.000003 0.000143 -0.046094 0.000522 -0.009627 16 C -0.000000 0.000010 0.000087 0.356694 0.005691 -0.000250 17 C 0.000000 0.000009 0.000000 -0.014998 -0.043410 0.000010 18 C -0.000000 0.000007 0.000000 0.006550 0.363338 -0.000015 19 C 0.000000 0.000002 -0.000000 0.000046 -0.032026 0.000211 20 C 0.000000 0.000001 -0.000010 0.003669 0.003003 0.000852 21 C 0.000000 -0.000000 0.000043 0.000634 0.000003 0.347628 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025401 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000470 25 C 0.001306 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005272 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039701 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242298 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039869 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004838 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.674832 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.533301 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.499111 0.000139 0.000000 -0.000001 34 H -0.000000 0.000000 0.000139 0.557886 -0.000142 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000142 0.572410 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.495305 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000217 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006210 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006390 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000091 -0.000002 -0.000000 0.000749 43 H -0.000000 0.000006 0.001129 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026816 0.000017 -0.000000 -0.000000 0.000105 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011681 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003010 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000217 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000201 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004288 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029536 9 N 0.004196 0.000020 0.000001 -0.000003 0.016689 0.000001 10 N 0.000000 -0.000001 0.000555 0.000529 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004174 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372523 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028930 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006693 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000129 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001972 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000046 -0.000581 22 C 0.002300 -0.000003 -0.000000 0.000000 -0.000306 0.000125 23 C 0.359577 0.004668 0.000006 0.000001 0.000615 0.000000 24 C -0.005751 -0.011742 -0.000183 -0.000181 -0.012747 0.000000 25 C -0.005906 -0.036460 0.002940 0.003133 -0.040544 0.000000 26 C 0.002596 0.371584 -0.027853 0.000525 0.004770 0.000000 27 C 0.000101 -0.030145 0.378217 0.004233 0.000456 -0.000000 28 C 0.000001 0.003595 -0.039798 -0.040806 0.003724 0.000000 29 C 0.000002 0.000533 0.004154 0.378965 -0.033164 -0.000000 30 C -0.000202 0.004694 0.000583 -0.028191 0.376157 -0.000000 31 C 0.000000 -0.000217 -0.006210 -0.006390 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000091 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000749 37 H 0.463040 0.002465 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002465 0.556872 -0.004750 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004750 0.539757 -0.000137 0.000015 0.000000 40 H 0.000000 0.000015 -0.000137 0.541023 -0.004627 0.000000 41 H -0.000010 -0.000137 0.000015 -0.004627 0.539328 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508294 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017102 43 1 S 0.000870 2 F -0.000000 3 F 0.000158 4 O -0.001693 5 H -0.000296 6 N 0.000081 7 N 0.002753 8 N -0.035454 9 N -0.000017 10 N 0.000000 11 C -0.000248 12 C -0.000619 13 C 0.383240 14 C -0.038806 15 C 0.006180 16 C 0.000045 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000015 21 C -0.002019 22 C 0.000931 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001129 34 H -0.000009 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017102 43 H 0.522369 Mulliken charges: 1 1 S 0.396978 2 F -0.302988 3 F -0.310491 4 O -0.562495 5 H 0.346041 6 N -0.507615 7 N -0.281868 8 N -0.297642 9 N -0.493851 10 N -0.508711 11 C 0.206482 12 C 0.299141 13 C -0.035001 14 C 0.146984 15 C -0.007934 16 C -0.197223 17 C 0.334368 18 C -0.195008 19 C -0.172255 20 C 0.306100 21 C -0.051524 22 C 0.052564 23 C -0.326266 24 C 0.281016 25 C 0.061408 26 C -0.128158 27 C -0.091001 28 C 0.052147 29 C -0.084684 30 C -0.113544 31 C 0.262342 32 H 0.143069 33 H 0.167473 34 H 0.137592 35 H 0.130582 36 H 0.191140 37 H 0.204496 38 H 0.138989 39 H 0.152705 40 H 0.151910 41 H 0.149822 42 H 0.176434 43 H 0.178475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.396978 2 F -0.302988 3 F -0.310491 4 O -0.216454 6 N -0.507615 7 N -0.281868 8 N -0.297642 9 N -0.493851 10 N -0.508711 11 C 0.349551 12 C 0.466614 13 C 0.319908 14 C 0.146984 15 C -0.007934 16 C -0.059631 17 C 0.334368 18 C -0.064426 19 C -0.172255 20 C 0.306100 21 C 0.139616 22 C 0.052564 23 C -0.121770 24 C 0.281016 25 C 0.061408 26 C 0.010831 27 C 0.061704 28 C 0.052147 29 C 0.067226 30 C 0.036279 31 C 0.262342 Electronic spatial extent (au): = 101772.3256 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5889 Y= -8.9598 Z= 5.6698 Tot= 10.6194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.0509 YY= -308.0738 ZZ= -188.1155 XY= -7.8500 XZ= 38.5871 YZ= -39.7944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.0292 YY= -82.9937 ZZ= 36.9645 XY= -7.8500 XZ= 38.5871 YZ= -39.7944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1124.8739 YYY= -5540.8781 ZZZ= -5180.5231 XYY= -530.5604 XXY= -1381.1540 XXZ= -1143.5464 XZZ= 66.4870 YZZ= -2342.7779 YYZ= -2051.9438 XYZ= 201.8541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7412.8649 YYYY= -79480.6640 ZZZZ= -109775.2128 XXXY= -8270.6599 XXXZ= -5346.3536 YYYX= -10290.9389 YYYZ= -37923.9795 ZZZX= -791.7179 ZZZY= -51778.5911 XXYY= -12287.6570 XXZZ= -12403.8897 YYZZ= -35872.3036 XXYZ= -8959.4445 YYXZ= -877.5283 ZZXY= 95.6765 N-N= 2.824317314206D+03 E-N=-9.757216055335D+03 KE= 1.743635886976D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001464807 0.001596077 0.004549300 2 9 -0.001808839 -0.002899492 -0.003071036 3 9 0.003069722 0.002862044 0.002728895 4 8 -0.002773888 0.001955269 0.000028173 5 1 0.002861484 -0.000851881 -0.000305197 6 7 0.000083221 0.001408170 -0.002150977 7 7 0.000298434 -0.001831599 -0.000467875 8 7 -0.000904105 -0.001683972 -0.001860360 9 7 -0.000612220 0.000112142 0.002605176 10 7 -0.000276323 0.000401677 0.000921439 11 6 0.000349769 0.001772195 -0.003033546 12 6 -0.000405440 -0.000083389 0.005529550 13 6 0.001408985 0.000515096 0.003615595 14 6 -0.001928846 -0.004517304 -0.001428168 15 6 0.002586499 0.000847788 0.002632832 16 6 0.000640251 -0.001461553 -0.001532759 17 6 0.000952452 0.003766796 0.003412538 18 6 -0.001267732 -0.006254345 0.000149880 19 6 0.003051842 0.013537712 0.002195022 20 6 -0.006898522 -0.009114377 -0.006418812 21 6 -0.000040708 0.000139484 0.001807832 22 6 0.000568603 -0.003094610 -0.002002854 23 6 0.001985453 -0.003642572 -0.005837603 24 6 0.000081285 0.005746572 -0.000821199 25 6 -0.000322286 0.000345511 0.000726319 26 6 0.000359735 -0.001985507 -0.000412857 27 6 -0.000314454 -0.000777350 0.001574425 28 6 0.000376085 -0.000707749 -0.001174010 29 6 -0.000235148 0.002249353 0.000098567 30 6 0.000041692 0.000463953 -0.000283229 31 6 0.000429826 -0.000507154 -0.001464071 32 1 0.000069842 -0.000016627 0.000085236 33 1 0.000070721 0.000726272 0.000194032 34 1 -0.000378299 0.000312917 0.000951161 35 1 0.000289521 -0.000038118 -0.000528519 36 1 0.000345259 0.000025610 -0.000037920 37 1 0.000304315 0.000036622 -0.000452468 38 1 -0.000289447 0.000800827 0.000440616 39 1 0.000202357 -0.000053526 -0.000819200 40 1 0.000185187 -0.000453294 -0.000513105 41 1 -0.000296024 0.000188008 0.000846238 42 1 0.000041388 -0.000650961 0.000231063 43 1 -0.000436841 0.000815285 -0.000708125 ------------------------------------------------------------------- Cartesian Forces: Max 0.013537712 RMS 0.002468642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008063133 RMS 0.001288282 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01186 0.01195 0.01213 Eigenvalues --- 0.01411 0.01525 0.01589 0.01623 0.01716 Eigenvalues --- 0.01716 0.01789 0.01839 0.01875 0.01990 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02191 Eigenvalues --- 0.02192 0.02214 0.02226 0.02226 0.02248 Eigenvalues --- 0.02256 0.02259 0.02264 0.02269 0.02287 Eigenvalues --- 0.02314 0.02357 0.02388 0.02486 0.02519 Eigenvalues --- 0.02549 0.02583 0.04489 0.05538 0.05672 Eigenvalues --- 0.06796 0.07776 0.09240 0.12668 0.15935 Eigenvalues --- 0.15960 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16864 0.17851 0.22000 0.22001 0.22043 Eigenvalues --- 0.22969 0.23129 0.23306 0.23471 0.23662 Eigenvalues --- 0.23917 0.24000 0.24689 0.24851 0.24933 Eigenvalues --- 0.24966 0.24971 0.24977 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.26374 0.27991 0.28280 Eigenvalues --- 0.34830 0.35359 0.35441 0.35449 0.35777 Eigenvalues --- 0.35871 0.35885 0.35911 0.35935 0.35953 Eigenvalues --- 0.36025 0.36037 0.36294 0.36299 0.36368 Eigenvalues --- 0.40112 0.41247 0.42172 0.42897 0.42996 Eigenvalues --- 0.43589 0.44579 0.45354 0.46048 0.46089 Eigenvalues --- 0.46683 0.46996 0.47287 0.47578 0.48191 Eigenvalues --- 0.48732 0.50487 0.51873 0.52534 0.53469 Eigenvalues --- 0.53795 0.54226 0.54395 0.56675 0.57435 Eigenvalues --- 0.59215 0.62866 1.28752 RFO step: Lambda=-1.37014392D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02930489 RMS(Int)= 0.00023233 Iteration 2 RMS(Cart)= 0.00042472 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00173 0.00000 -0.00612 -0.00611 3.34501 R2 3.20621 -0.00526 0.00000 -0.01457 -0.01458 3.19163 R3 2.53030 0.00450 0.00000 0.00782 0.00782 2.53812 R4 2.56519 0.00498 0.00000 0.00930 0.00930 2.57448 R5 1.82919 -0.00267 0.00000 -0.00495 -0.00495 1.82424 R6 2.66949 -0.00108 0.00000 -0.00248 -0.00248 2.66701 R7 2.56526 0.00017 0.00000 0.00072 0.00072 2.56598 R8 2.48199 0.00400 0.00000 0.00642 0.00642 2.48840 R9 2.55496 0.00107 0.00000 0.00159 0.00160 2.55656 R10 2.48728 0.00031 0.00000 0.00057 0.00058 2.48786 R11 2.54676 -0.00278 0.00000 -0.00527 -0.00527 2.54149 R12 2.71402 0.00153 0.00000 0.00380 0.00380 2.71781 R13 2.51988 0.00136 0.00000 0.00238 0.00239 2.52227 R14 2.53885 -0.00299 0.00000 -0.00520 -0.00520 2.53366 R15 2.18933 0.00104 0.00000 0.00081 0.00081 2.19014 R16 2.03617 -0.00008 0.00000 -0.00021 -0.00021 2.03596 R17 2.03511 -0.00055 0.00000 -0.00151 -0.00151 2.03360 R18 2.91530 0.00034 0.00000 0.00120 0.00120 2.91650 R19 2.04953 -0.00057 0.00000 -0.00159 -0.00159 2.04793 R20 2.05951 -0.00114 0.00000 -0.00327 -0.00327 2.05625 R21 2.95838 0.00029 0.00000 0.00110 0.00110 2.95948 R22 2.77323 -0.00016 0.00000 -0.00044 -0.00044 2.77279 R23 2.63511 -0.00077 0.00000 -0.00194 -0.00197 2.63315 R24 2.62816 0.00066 0.00000 0.00146 0.00145 2.62961 R25 2.61480 -0.00032 0.00000 -0.00100 -0.00102 2.61378 R26 2.04042 -0.00035 0.00000 -0.00097 -0.00097 2.03945 R27 2.63914 0.00038 0.00000 0.00077 0.00078 2.63991 R28 2.58329 0.00524 0.00000 0.01042 0.01044 2.59374 R29 2.04964 0.00010 0.00000 0.00029 0.00029 2.04993 R30 2.56539 0.00203 0.00000 0.00409 0.00411 2.56951 R31 2.61736 -0.00220 0.00000 -0.00455 -0.00455 2.61281 R32 2.04221 0.00003 0.00000 0.00007 0.00007 2.04228 R33 2.62455 0.00395 0.00000 0.00827 0.00826 2.63282 R34 2.03624 -0.00034 0.00000 -0.00092 -0.00092 2.03532 R35 2.77456 -0.00003 0.00000 -0.00008 -0.00008 2.77447 R36 2.63973 0.00048 0.00000 0.00103 0.00103 2.64076 R37 2.64073 0.00083 0.00000 0.00178 0.00178 2.64251 R38 2.61166 -0.00044 0.00000 -0.00088 -0.00088 2.61077 R39 2.04432 -0.00088 0.00000 -0.00244 -0.00244 2.04188 R40 2.64080 0.00053 0.00000 0.00117 0.00117 2.64197 R41 2.04262 -0.00062 0.00000 -0.00173 -0.00173 2.04089 R42 2.64089 0.00051 0.00000 0.00110 0.00110 2.64200 R43 2.69893 -0.00057 0.00000 -0.00137 -0.00137 2.69757 R44 2.61167 -0.00084 0.00000 -0.00173 -0.00173 2.60994 R45 2.04283 -0.00054 0.00000 -0.00150 -0.00150 2.04133 R46 2.04183 -0.00058 0.00000 -0.00161 -0.00161 2.04022 A1 1.55115 -0.00022 0.00000 -0.00143 -0.00145 1.54969 A2 1.88803 0.00246 0.00000 0.01522 0.01522 1.90325 A3 1.78673 0.00090 0.00000 0.00548 0.00548 1.79221 A4 1.78190 0.00195 0.00000 0.00705 0.00706 1.78896 A5 1.91384 -0.00014 0.00000 -0.00121 -0.00122 1.91261 A6 2.09835 0.00168 0.00000 0.00768 0.00767 2.10601 A7 2.26004 -0.00152 0.00000 -0.00515 -0.00517 2.25488 A8 1.96070 -0.00143 0.00000 -0.00528 -0.00527 1.95542 A9 2.01521 -0.00222 0.00000 -0.00896 -0.00895 2.00626 A10 2.14782 0.00114 0.00000 0.00465 0.00465 2.15247 A11 2.12013 0.00108 0.00000 0.00431 0.00431 2.12443 A12 1.92689 -0.00050 0.00000 -0.00233 -0.00233 1.92456 A13 2.21646 0.00077 0.00000 0.00439 0.00439 2.22085 A14 2.13983 -0.00027 0.00000 -0.00206 -0.00206 2.13777 A15 1.93791 -0.00105 0.00000 -0.00460 -0.00461 1.93330 A16 1.87603 0.00054 0.00000 0.00538 0.00538 1.88142 A17 1.92015 0.00010 0.00000 -0.00268 -0.00269 1.91746 A18 1.92462 0.00044 0.00000 0.00437 0.00438 1.92900 A19 1.88464 0.00027 0.00000 -0.00073 -0.00075 1.88389 A20 1.92083 -0.00030 0.00000 -0.00178 -0.00177 1.91906 A21 1.83067 -0.00027 0.00000 -0.00074 -0.00073 1.82994 A22 1.93708 0.00015 0.00000 0.00677 0.00676 1.94383 A23 1.95521 0.00103 0.00000 0.00859 0.00858 1.96379 A24 1.91177 0.00073 0.00000 0.00158 0.00153 1.91330 A25 1.98109 -0.00134 0.00000 -0.01280 -0.01281 1.96828 A26 1.84961 -0.00027 0.00000 -0.00302 -0.00307 1.84654 A27 2.09182 -0.00077 0.00000 -0.00247 -0.00247 2.08935 A28 2.10766 0.00160 0.00000 0.00695 0.00695 2.11460 A29 2.07889 -0.00081 0.00000 -0.00389 -0.00391 2.07498 A30 2.08133 -0.00087 0.00000 -0.00553 -0.00559 2.07574 A31 2.13137 -0.00005 0.00000 0.00025 0.00022 2.13159 A32 2.06693 0.00095 0.00000 0.00661 0.00658 2.07352 A33 2.07087 -0.00137 0.00000 -0.00443 -0.00450 2.06637 A34 2.09061 0.00022 0.00000 0.00186 0.00180 2.09241 A35 2.11931 0.00118 0.00000 0.00389 0.00384 2.12315 A36 2.04185 0.00296 0.00000 0.01379 0.01377 2.05562 A37 2.07977 -0.00158 0.00000 -0.00687 -0.00697 2.07280 A38 2.15849 -0.00133 0.00000 -0.00531 -0.00541 2.15308 A39 2.15075 -0.00806 0.00000 -0.03088 -0.03077 2.11998 A40 2.06841 -0.00222 0.00000 -0.00889 -0.00892 2.05948 A41 2.12580 -0.00340 0.00000 -0.01359 -0.01362 2.11218 A42 2.08713 0.00563 0.00000 0.02295 0.02298 2.11011 A43 2.22952 0.00038 0.00000 0.00180 0.00178 2.23129 A44 2.04639 -0.00033 0.00000 -0.00165 -0.00167 2.04472 A45 2.00697 -0.00005 0.00000 0.00014 0.00012 2.00708 A46 1.96540 0.00130 0.00000 0.00514 0.00513 1.97053 A47 2.19037 0.00019 0.00000 0.00061 0.00060 2.19097 A48 2.12636 -0.00150 0.00000 -0.00613 -0.00613 2.12022 A49 1.94626 0.00085 0.00000 0.00353 0.00351 1.94977 A50 2.10417 -0.00083 0.00000 -0.00431 -0.00431 2.09986 A51 2.23272 -0.00002 0.00000 0.00073 0.00074 2.23345 A52 2.00119 -0.00050 0.00000 -0.00188 -0.00190 1.99930 A53 2.08900 0.00108 0.00000 0.00428 0.00428 2.09328 A54 2.19292 -0.00058 0.00000 -0.00235 -0.00235 2.19058 A55 2.12500 -0.00123 0.00000 -0.00498 -0.00498 2.12002 A56 2.08043 0.00036 0.00000 0.00136 0.00136 2.08179 A57 2.07776 0.00087 0.00000 0.00362 0.00362 2.08138 A58 2.10726 -0.00058 0.00000 -0.00234 -0.00235 2.10491 A59 2.10167 0.00067 0.00000 0.00356 0.00357 2.10523 A60 2.07423 -0.00010 0.00000 -0.00121 -0.00121 2.07302 A61 2.09161 -0.00061 0.00000 -0.00246 -0.00246 2.08914 A62 2.10282 -0.00028 0.00000 -0.00239 -0.00239 2.10044 A63 2.08875 0.00089 0.00000 0.00485 0.00485 2.09360 A64 2.09113 0.00140 0.00000 0.00577 0.00577 2.09690 A65 2.09399 -0.00052 0.00000 -0.00218 -0.00219 2.09180 A66 2.09807 -0.00087 0.00000 -0.00358 -0.00358 2.09448 A67 2.09322 -0.00097 0.00000 -0.00420 -0.00420 2.08902 A68 2.08793 0.00095 0.00000 0.00502 0.00502 2.09295 A69 2.10203 0.00001 0.00000 -0.00081 -0.00082 2.10121 A70 2.10538 -0.00011 0.00000 -0.00037 -0.00037 2.10501 A71 2.07258 0.00078 0.00000 0.00466 0.00466 2.07724 A72 2.10522 -0.00066 0.00000 -0.00429 -0.00428 2.10094 A73 3.13983 0.00008 0.00000 0.00454 0.00454 3.14438 A74 3.14128 0.00000 0.00000 0.00022 0.00022 3.14151 D1 -0.00169 -0.00010 0.00000 -0.00731 -0.00731 -0.00900 D2 3.09103 -0.00032 0.00000 -0.01603 -0.01607 3.07497 D3 -0.00538 0.00017 0.00000 0.00993 0.00991 0.00453 D4 3.12667 0.00011 0.00000 0.00526 0.00525 3.13192 D5 -2.87864 -0.00052 0.00000 0.00377 0.00377 -2.87486 D6 -0.81561 0.00027 0.00000 0.00865 0.00862 -0.80699 D7 1.24805 0.00070 0.00000 0.01494 0.01497 1.26302 D8 0.00458 -0.00010 0.00000 -0.00274 -0.00273 0.00185 D9 3.13899 -0.00008 0.00000 -0.00316 -0.00315 3.13583 D10 -0.01487 0.00006 0.00000 0.00260 0.00261 -0.01226 D11 3.12811 0.00015 0.00000 0.00488 0.00488 3.13299 D12 -0.01620 -0.00005 0.00000 0.00005 0.00006 -0.01615 D13 -3.01382 -0.00002 0.00000 -0.00795 -0.00799 -3.02181 D14 0.00723 0.00007 0.00000 0.00167 0.00165 0.00889 D15 -3.12730 0.00006 0.00000 0.00207 0.00207 -3.12523 D16 0.02063 -0.00005 0.00000 -0.00190 -0.00189 0.01874 D17 -3.12227 -0.00013 0.00000 -0.00405 -0.00403 -3.12630 D18 3.00089 0.00028 0.00000 0.00851 0.00848 3.00936 D19 -0.14202 0.00020 0.00000 0.00636 0.00634 -0.13568 D20 1.72211 0.00039 0.00000 0.01911 0.01910 1.74121 D21 -0.38432 0.00014 0.00000 0.01308 0.01308 -0.37124 D22 -2.47577 0.00013 0.00000 0.01353 0.01354 -2.46223 D23 -1.24349 0.00022 0.00000 0.00861 0.00860 -1.23489 D24 2.93327 -0.00003 0.00000 0.00258 0.00257 2.93584 D25 0.84182 -0.00005 0.00000 0.00303 0.00303 0.84485 D26 0.00855 0.00002 0.00000 0.00251 0.00249 0.01104 D27 -3.08621 0.00018 0.00000 0.01066 0.01064 -3.07557 D28 -0.01304 0.00013 0.00000 0.00540 0.00538 -0.00765 D29 3.14026 0.00007 0.00000 0.00112 0.00110 3.14136 D30 1.21162 -0.00021 0.00000 -0.01201 -0.01202 1.19961 D31 -0.86847 -0.00061 0.00000 -0.02033 -0.02033 -0.88880 D32 -2.93173 0.00009 0.00000 -0.00945 -0.00945 -2.94118 D33 -2.99408 0.00007 0.00000 -0.00542 -0.00543 -2.99951 D34 1.20900 -0.00033 0.00000 -0.01374 -0.01374 1.19526 D35 -0.85426 0.00037 0.00000 -0.00286 -0.00286 -0.85711 D36 -0.89479 0.00013 0.00000 -0.00545 -0.00547 -0.90025 D37 -2.97489 -0.00027 0.00000 -0.01378 -0.01378 -2.98866 D38 1.24504 0.00043 0.00000 -0.00290 -0.00289 1.24214 D39 -0.08278 0.00048 0.00000 0.03868 0.03868 -0.04411 D40 -3.11812 0.00041 0.00000 0.03247 0.03245 -3.08567 D41 1.93044 0.00068 0.00000 0.04259 0.04262 1.97305 D42 -1.10490 0.00060 0.00000 0.03639 0.03639 -1.06851 D43 -2.20935 -0.00069 0.00000 0.02624 0.02625 -2.18310 D44 1.03849 -0.00076 0.00000 0.02004 0.02003 1.05852 D45 0.09497 -0.00020 0.00000 0.00677 0.00675 0.10172 D46 -3.01847 -0.00043 0.00000 -0.00628 -0.00629 -3.02476 D47 -1.97447 0.00035 0.00000 0.01051 0.01054 -1.96393 D48 1.19528 0.00011 0.00000 -0.00253 -0.00249 1.19278 D49 2.20988 0.00041 0.00000 0.01808 0.01805 2.22794 D50 -0.90355 0.00018 0.00000 0.00503 0.00502 -0.89854 D51 -3.06816 -0.00021 0.00000 -0.01016 -0.01016 -3.07831 D52 -0.01846 0.00023 0.00000 0.00745 0.00744 -0.01102 D53 -0.03107 0.00002 0.00000 -0.00340 -0.00341 -0.03448 D54 3.01863 0.00045 0.00000 0.01421 0.01419 3.03282 D55 0.05242 -0.00005 0.00000 -0.00141 -0.00143 0.05099 D56 3.12990 0.00017 0.00000 0.00619 0.00618 3.13607 D57 -2.98369 -0.00013 0.00000 -0.00765 -0.00768 -2.99137 D58 0.09378 0.00010 0.00000 -0.00005 -0.00007 0.09371 D59 -3.14016 -0.00034 0.00000 -0.01476 -0.01470 3.12833 D60 -0.07305 0.00022 0.00000 0.00589 0.00590 -0.06715 D61 0.08993 -0.00071 0.00000 -0.03141 -0.03140 0.05853 D62 -3.12615 -0.00015 0.00000 -0.01076 -0.01079 -3.13694 D63 -3.10566 0.00052 0.00000 0.01863 0.01867 -3.08699 D64 0.11697 -0.00005 0.00000 -0.00230 -0.00228 0.11469 D65 0.11125 0.00003 0.00000 -0.00199 -0.00197 0.10928 D66 -2.94930 -0.00055 0.00000 -0.02292 -0.02292 -2.97223 D67 -0.04711 -0.00008 0.00000 -0.00242 -0.00242 -0.04953 D68 3.00944 0.00052 0.00000 0.01953 0.01955 3.02899 D69 3.02069 0.00036 0.00000 0.01164 0.01161 3.03230 D70 -0.05461 0.00007 0.00000 0.00355 0.00354 -0.05107 D71 0.09162 0.00008 0.00000 0.00301 0.00300 0.09462 D72 -3.10308 -0.00007 0.00000 -0.00615 -0.00614 -3.10922 D73 -3.07759 0.00031 0.00000 0.01578 0.01578 -3.06181 D74 0.01090 0.00015 0.00000 0.00662 0.00663 0.01753 D75 0.01166 -0.00019 0.00000 -0.01100 -0.01100 0.00066 D76 3.14074 -0.00011 0.00000 -0.00637 -0.00639 3.13435 D77 -3.11951 -0.00012 0.00000 -0.00587 -0.00587 -3.12538 D78 0.00956 -0.00004 0.00000 -0.00124 -0.00125 0.00831 D79 -3.05110 -0.00001 0.00000 -0.00071 -0.00071 -3.05181 D80 0.08952 0.00000 0.00000 -0.00038 -0.00038 0.08915 D81 0.10359 -0.00008 0.00000 -0.00551 -0.00551 0.09808 D82 -3.03898 -0.00007 0.00000 -0.00517 -0.00518 -3.04415 D83 -3.13835 -0.00001 0.00000 -0.00063 -0.00063 -3.13898 D84 0.01218 -0.00005 0.00000 -0.00200 -0.00200 0.01018 D85 0.00421 -0.00002 0.00000 -0.00096 -0.00096 0.00325 D86 -3.12845 -0.00005 0.00000 -0.00233 -0.00233 -3.13077 D87 3.13844 0.00003 0.00000 0.00107 0.00107 3.13951 D88 -0.00255 0.00003 0.00000 0.00121 0.00121 -0.00134 D89 -0.00409 0.00003 0.00000 0.00139 0.00139 -0.00270 D90 3.13810 0.00003 0.00000 0.00153 0.00153 3.13963 D91 -0.00136 -0.00000 0.00000 -0.00010 -0.00010 -0.00146 D92 -3.13987 -0.00001 0.00000 -0.00047 -0.00046 -3.14033 D93 3.13144 0.00003 0.00000 0.00127 0.00126 3.13270 D94 -0.00707 0.00002 0.00000 0.00090 0.00090 -0.00617 D95 -0.00166 0.00002 0.00000 0.00076 0.00076 -0.00090 D96 3.14158 0.00000 0.00000 0.00014 0.00014 -3.14146 D97 3.13687 0.00002 0.00000 0.00111 0.00111 3.13798 D98 -0.00307 0.00001 0.00000 0.00049 0.00049 -0.00258 D99 0.00178 -0.00001 0.00000 -0.00034 -0.00034 0.00144 D100 -3.14048 -0.00001 0.00000 -0.00061 -0.00061 -3.14109 D101 -3.14147 0.00001 0.00000 0.00028 0.00028 -3.14119 D102 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00053 D103 0.00113 -0.00002 0.00000 -0.00075 -0.00075 0.00038 D104 -3.14108 -0.00002 0.00000 -0.00088 -0.00088 3.14122 D105 -3.13979 -0.00001 0.00000 -0.00048 -0.00048 -3.14027 D106 0.00119 -0.00001 0.00000 -0.00062 -0.00062 0.00057 Item Value Threshold Converged? Maximum Force 0.008063 0.000002 NO RMS Force 0.001288 0.000001 NO Maximum Displacement 0.147678 0.000006 NO RMS Displacement 0.029449 0.000004 NO Predicted change in Energy=-6.978464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233690 5.327944 7.764560 2 9 0 -0.212814 7.368885 1.462740 3 9 0 3.085732 10.105780 4.799656 4 8 0 2.781834 5.894393 5.080003 5 1 0 1.834768 5.710673 5.045268 6 7 0 4.827814 6.236202 1.506596 7 7 0 4.802991 8.235347 2.549658 8 7 0 4.713188 7.228474 3.448771 9 7 0 1.906329 7.703803 8.765476 10 7 0 -0.159341 9.191393 15.908362 11 6 0 4.875710 7.589394 1.404809 12 6 0 4.715900 6.047656 2.805020 13 6 0 4.465716 7.505636 4.838149 14 6 0 2.977141 7.288343 5.182888 15 6 0 2.081513 8.067107 4.161123 16 6 0 1.275293 7.360676 3.270881 17 6 0 0.548706 8.061587 2.325414 18 6 0 0.542454 9.458185 2.293259 19 6 0 1.385650 10.121528 3.149342 20 6 0 2.161200 9.451300 4.042745 21 6 0 2.618736 7.809757 6.506759 22 6 0 2.242671 7.092713 7.627522 23 6 0 1.782951 5.491734 9.383978 24 6 0 1.653596 6.829724 9.750224 25 6 0 1.266962 7.316252 11.080405 26 6 0 1.099515 6.441175 12.156979 27 6 0 0.732309 6.918153 13.400509 28 6 0 0.528069 8.289008 13.583939 29 6 0 0.695755 9.173169 12.513995 30 6 0 1.062391 8.685836 11.274810 31 6 0 0.148754 8.785391 14.867472 32 1 0 4.973027 8.109328 0.466219 33 1 0 4.638620 5.107181 3.322316 34 1 0 1.250696 6.281912 3.250760 35 1 0 -0.162176 9.962119 1.640351 36 1 0 2.633053 8.882794 6.634673 37 1 0 1.619254 4.619061 9.993624 38 1 0 1.261582 5.379984 12.034008 39 1 0 0.605183 6.238266 14.229954 40 1 0 0.537448 10.231720 12.659935 41 1 0 1.194594 9.358657 10.440871 42 1 0 4.753444 8.533199 5.027293 43 1 0 5.055092 6.834568 5.459686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061427 0.000000 3 F 5.687210 5.431943 0.000000 4 O 2.797886 4.922056 4.231635 0.000000 5 H 2.774918 4.447107 4.576266 0.965346 0.000000 6 N 6.834948 5.166510 5.371473 4.131840 4.664408 7 N 6.499962 5.204848 3.392637 3.995972 4.627353 8 N 5.327848 5.313147 3.571049 2.858465 3.624614 9 N 2.598789 7.611365 4.784163 4.197997 4.221094 10 N 9.326004 14.560233 11.609047 11.695045 11.580100 11 C 7.248507 5.093629 4.589249 4.556797 5.101947 12 C 5.592530 5.276323 4.806703 2.989925 3.665131 13 C 4.276466 5.770678 2.943907 2.343088 3.191658 14 C 3.325795 4.901204 2.845455 1.411321 1.952690 15 C 4.528899 3.610085 2.360587 2.460788 2.528908 16 C 5.024308 2.341773 3.626354 2.773549 2.486759 17 C 6.316350 1.343114 4.091101 4.155881 3.818161 18 C 7.060758 2.371785 3.629004 5.047908 4.825710 19 C 6.708044 3.602327 2.369402 4.852366 4.822021 20 C 5.555108 4.077845 1.362358 3.756685 3.886374 21 C 2.808864 5.801222 2.898968 2.393920 2.675204 22 C 1.770105 6.641552 4.217364 2.866448 2.957103 23 C 1.688937 8.381693 6.633451 4.436676 4.344540 24 C 2.556309 8.512142 6.106692 4.894765 4.839598 25 C 3.985319 9.730981 7.108953 6.349909 6.270819 26 C 4.671080 10.814324 8.456039 7.294708 7.186840 27 C 6.045398 11.983603 9.469649 8.630148 8.513724 28 C 6.748498 12.178629 9.327698 9.117597 9.014665 29 C 6.301439 11.234374 8.129747 8.388464 8.310723 30 C 4.996923 9.981844 6.930929 7.008871 6.946608 31 C 8.170207 13.484215 10.570251 10.539712 10.429393 32 H 8.276826 5.332378 5.130924 5.567250 6.047305 33 H 5.056278 5.666545 5.438748 2.675223 3.345795 34 H 4.717067 2.553504 4.515352 2.416751 1.971729 35 H 8.044979 2.599802 4.533294 6.086443 5.801382 36 H 3.751412 6.094241 2.251200 3.371895 3.636732 37 H 2.418424 9.148442 7.696230 5.207853 5.071912 38 H 4.379029 10.857315 8.831565 7.136804 7.020000 39 H 6.729193 12.843253 10.490058 9.411570 9.281632 40 H 7.133650 11.581705 8.263995 9.016931 8.950200 41 H 4.948637 9.303054 5.996491 6.577185 6.544475 42 H 4.910748 6.222972 2.303496 3.294438 4.060252 43 H 3.942419 6.634147 3.874900 2.489135 3.435894 6 7 8 9 10 6 N 0.000000 7 N 2.255033 0.000000 8 N 2.183983 1.352872 0.000000 9 N 7.961172 6.878196 6.030900 0.000000 10 N 15.524681 14.282638 13.521687 7.582924 0.000000 11 C 1.357860 1.316519 2.081936 7.937867 15.436036 12 C 1.316806 2.204266 1.344899 6.794376 14.329991 13 C 3.583548 2.425577 1.438204 4.691869 12.115385 14 C 4.248189 3.341324 2.454508 3.762204 11.335559 15 C 4.235669 3.167265 2.852449 4.621985 12.011789 16 C 4.122808 3.705384 3.445032 5.541346 12.849733 17 C 4.723691 4.263733 4.393053 6.591323 13.648233 18 C 5.418886 4.439960 4.868453 6.843069 13.635788 19 C 5.444526 3.949116 4.419494 6.136567 12.885835 20 C 4.886690 3.269084 3.436045 5.042111 12.093194 21 C 5.688386 4.539906 3.751788 2.370770 9.900342 22 C 6.699426 5.800479 4.856321 1.334726 8.873918 23 C 8.478123 7.959647 6.843189 2.300221 7.747746 24 C 8.853549 7.983897 7.016297 1.340753 6.840094 25 C 10.271514 9.280188 8.374128 2.432670 5.372119 26 C 11.285960 10.451575 9.461045 3.707759 4.818847 27 C 12.597753 11.663894 10.722910 4.845524 3.500284 28 C 12.983221 11.833563 11.016424 5.045756 2.586459 29 C 12.118684 10.818360 10.104449 4.204274 3.500465 30 C 10.751610 9.503857 8.757803 2.823717 4.818509 31 C 14.384192 13.179265 12.395354 6.441527 1.158970 32 H 2.147574 2.094162 3.120743 8.857017 16.308644 33 H 2.146467 3.226367 2.126367 6.620864 14.075147 34 H 3.979945 4.114152 3.595001 5.732689 13.064003 35 H 6.228992 5.334928 5.874723 7.755392 14.288813 36 H 6.174026 4.670671 4.148941 2.541351 9.689892 37 H 9.216270 8.867149 7.695230 3.332626 7.684643 38 H 11.147983 10.518915 9.435932 4.061914 5.617515 39 H 13.405761 12.571366 11.579729 5.805282 3.481739 40 H 12.600332 11.153388 10.549969 4.840559 3.481390 41 H 10.137617 8.749491 8.112191 2.460093 5.635120 42 H 4.204406 2.495966 2.048331 4.771580 11.956853 43 H 4.004574 3.239445 2.077460 4.647422 11.913009 11 12 13 14 15 11 C 0.000000 12 C 2.088800 0.000000 13 C 3.458747 2.514341 0.000000 14 C 4.238995 3.196380 1.543346 0.000000 15 C 3.953861 3.585693 2.541268 1.566087 0.000000 16 C 4.061717 3.711984 3.557548 2.560721 1.393401 17 C 4.448983 4.653111 4.686778 3.828885 2.391517 18 C 4.801961 5.413987 5.067632 4.357278 2.791543 19 C 4.651410 5.273097 4.379700 3.833418 2.393444 20 C 4.218290 4.432071 3.119146 2.577609 1.391530 21 C 5.583224 4.604994 2.507606 1.467297 2.420093 22 C 6.775083 5.519560 3.590688 2.560069 3.604350 23 C 8.810929 7.224537 5.649566 4.722610 5.830943 24 C 8.978033 7.630544 5.700295 4.777306 5.740407 25 C 10.330287 9.054641 7.016670 6.140537 7.007406 26 C 11.453699 10.034553 8.125864 7.271940 8.218375 27 C 12.708862 11.353024 9.359353 8.526758 9.407800 28 C 12.950778 11.779079 9.623284 8.807777 9.552586 29 C 11.974739 10.963330 8.712743 7.905847 8.538979 30 C 10.637692 9.594033 7.376049 6.536877 7.212903 31 C 14.318444 13.185476 10.993693 10.199613 10.903092 32 H 1.077383 3.128354 4.442475 5.186960 4.692010 33 H 3.145541 1.076132 2.842574 3.313564 4.000444 34 H 4.272911 3.501599 3.788622 2.779683 2.169317 35 H 5.573652 6.362004 6.138209 5.436355 3.870336 36 H 5.835570 5.200241 2.912511 2.183655 2.662328 37 H 9.653762 7.956515 6.558474 5.666754 6.791228 38 H 11.442172 9.876858 8.158754 7.315929 8.359141 39 H 13.584818 12.143453 10.233081 9.411601 10.339514 40 H 12.348290 11.492833 9.167507 8.397726 8.905027 41 H 9.916215 9.037065 6.747179 5.925374 6.472246 42 H 3.745412 3.334341 1.083720 2.174656 2.847229 43 H 4.128434 2.789540 1.088120 2.144856 3.470964 16 17 18 19 20 16 C 0.000000 17 C 1.383153 0.000000 18 C 2.427414 1.396982 0.000000 19 C 2.765729 2.371222 1.372546 0.000000 20 C 2.398190 2.735081 2.383503 1.359725 0.000000 21 C 3.532340 4.672482 4.978137 4.258761 2.995892 22 C 4.470789 5.649831 6.077875 5.473784 4.291876 23 C 6.412536 7.612544 8.218872 7.775829 6.659579 24 C 6.512059 7.606975 7.984345 7.381017 6.301241 25 C 7.809655 8.815967 9.073407 8.413407 7.408559 26 C 8.935274 9.979419 10.329842 9.734701 8.719451 27 C 10.153819 11.135479 11.395561 10.759875 9.799302 28 C 10.381682 11.260841 11.351063 10.628942 9.749483 29 C 9.436957 10.250093 10.225858 9.437800 8.601567 30 C 8.115680 8.985836 9.029679 8.257659 7.355003 31 C 11.737966 12.569291 12.598353 11.858742 11.030326 32 H 4.701047 4.799323 4.978701 4.910944 4.743290 33 H 4.048809 5.142929 6.063725 5.979582 5.052523 34 H 1.079231 2.125158 3.392215 3.843325 3.391353 35 H 3.390051 2.141655 1.084777 2.167540 3.380903 36 H 3.933886 4.856809 4.852788 3.903589 2.695169 37 H 7.268428 8.473400 9.158179 8.784982 7.684868 38 H 8.984194 10.097326 10.584473 10.071491 9.013613 39 H 11.036763 12.043494 12.363514 11.767277 10.794628 40 H 9.845895 10.559921 10.395497 9.548978 8.803499 41 H 7.443601 8.243798 8.174275 7.333817 6.471393 42 H 4.069070 5.020198 5.105191 4.170315 2.920955 43 H 4.399380 5.624656 6.105205 5.441195 4.150858 21 22 23 24 25 21 C 0.000000 22 C 1.382637 0.000000 23 C 3.788159 2.420663 0.000000 24 C 3.523070 2.218566 1.393228 0.000000 25 C 4.794692 3.595049 2.544205 1.468189 0.000000 26 C 6.008830 4.716703 3.009661 2.500090 1.397430 27 C 7.202594 5.969844 4.389880 3.765790 2.413964 28 C 7.395069 6.312676 5.199918 4.253669 2.785660 29 C 6.453187 5.531623 4.952975 3.748016 2.414456 30 C 5.091564 4.151362 3.781103 2.473669 1.398357 31 C 8.772354 7.724411 6.602082 5.681146 4.213151 32 H 6.490036 7.731276 9.826231 9.942271 11.270530 33 H 4.639453 5.312034 6.711666 7.293525 8.742769 34 H 3.848035 4.560424 6.206774 6.534941 7.897688 35 H 6.004004 7.061374 9.150498 8.881383 9.907455 36 H 1.080729 2.083876 4.447543 3.857602 4.907626 37 H 4.830914 3.479373 1.077044 2.224287 2.929171 38 H 6.188388 4.828364 2.703142 2.733330 2.158362 39 H 8.134599 6.855913 5.042611 4.638639 3.394063 40 H 6.932477 6.171412 5.894967 4.613652 3.395152 41 H 4.461447 3.761369 4.051701 2.661424 2.141415 42 H 2.696139 3.891038 6.087285 5.900590 7.090605 43 H 2.825453 3.560318 5.283008 5.475300 6.795177 26 27 28 29 30 26 C 0.000000 27 C 1.381562 0.000000 28 C 2.403591 1.398072 0.000000 29 C 2.784649 2.423292 1.398085 0.000000 30 C 2.412075 2.784288 2.403134 1.381121 0.000000 31 C 3.707569 2.445219 1.427492 2.447129 3.708351 32 H 12.428223 13.663765 13.851517 12.828707 11.508739 33 H 9.610207 10.959418 11.503111 10.796545 9.425409 34 H 8.908927 10.182875 10.551077 9.719817 8.378525 35 H 11.161917 12.180606 12.079944 10.935932 9.795471 36 H 6.229696 7.297204 7.285317 6.197085 4.902718 37 H 2.875819 4.204683 5.248767 5.286305 4.300022 38 H 1.080516 2.124481 3.376796 3.865075 3.397752 39 H 2.140738 1.079993 2.151470 3.400937 3.864261 40 H 3.864856 3.400904 2.151279 1.080227 2.141003 41 H 3.386114 3.863836 3.386338 2.140348 1.079638 42 H 8.280108 9.428078 9.546184 8.539620 7.258005 43 H 7.788138 9.041577 9.413439 8.616040 7.292772 31 32 33 34 35 31 C 0.000000 32 H 15.202854 0.000000 33 H 12.922026 4.157164 0.000000 34 H 11.934392 4.994883 3.586522 0.000000 35 H 13.283001 5.584060 7.031861 4.258350 0.000000 36 H 8.600013 6.642556 5.408258 4.486242 5.824217 37 H 6.578379 10.686497 7.339017 6.954648 10.074668 38 H 4.567681 12.451422 9.347319 8.829442 11.447758 39 H 2.665071 14.560884 11.684370 10.998241 13.151198 40 H 2.667615 13.147838 11.413660 10.229481 11.045062 41 H 4.584454 10.739230 8.978317 7.820947 8.924917 42 H 10.867194 4.585988 3.828541 4.526986 6.138119 43 H 10.788156 5.154267 2.779507 4.433758 7.182533 36 37 38 39 40 36 H 0.000000 37 H 5.521753 0.000000 38 H 6.580534 2.206830 0.000000 39 H 8.294219 4.647220 2.447383 0.000000 40 H 6.520349 6.307255 4.945250 4.291529 0.000000 41 H 4.096676 4.779554 4.286305 4.943823 2.473525 42 H 2.683644 7.057483 8.439782 10.351992 8.883514 43 H 3.382617 6.104920 7.728405 9.852658 9.153871 41 42 43 41 H 0.000000 42 H 6.530974 0.000000 43 H 6.788717 1.778568 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357018 0.0584536 0.0556863 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8919718017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8567254351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.033300 0.015926 -0.009255 Rot= 0.999999 -0.000268 -0.000088 0.001083 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3437 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3424 2625. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80233100 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000257733 0.001545054 0.002103801 2 9 -0.001336260 -0.001023731 -0.001083915 3 9 0.001928773 0.001750589 0.002498067 4 8 -0.000235965 0.001935407 0.001200720 5 1 0.000516457 -0.000043067 0.000128105 6 7 0.000360794 -0.000821298 -0.001120596 7 7 0.000242456 0.001298417 0.001192929 8 7 -0.000457578 0.000704051 -0.002534771 9 7 -0.000694802 -0.001034000 0.002471371 10 7 -0.000007510 -0.000107826 0.000063199 11 6 -0.000320273 -0.001459409 0.001938000 12 6 0.000065427 0.000501069 0.000246503 13 6 0.000858729 -0.000028069 0.001192744 14 6 -0.001442132 -0.001980949 -0.002534377 15 6 0.002594865 0.000306787 0.002474959 16 6 -0.000227200 -0.000455515 -0.000649758 17 6 0.001054297 0.002915049 0.000870763 18 6 -0.000428045 -0.005452931 -0.000136547 19 6 0.001416498 0.008018578 0.000888107 20 6 -0.004699895 -0.006399896 -0.003344873 21 6 -0.000067019 -0.000082137 0.001002374 22 6 0.000583787 -0.001149534 -0.002769573 23 6 0.000334334 -0.002305759 -0.002986889 24 6 0.000284818 0.003814241 0.000116947 25 6 -0.000126472 -0.000054226 0.000329989 26 6 0.000151910 -0.000240377 -0.000559793 27 6 -0.000176016 0.000453362 0.000558550 28 6 0.000155461 -0.000653700 -0.000369298 29 6 -0.000157056 0.000329254 0.000407508 30 6 0.000242524 -0.000610701 -0.000494087 31 6 -0.000045657 0.000362469 0.000092340 32 1 -0.000079298 -0.000047089 0.000182077 33 1 -0.000000585 0.000038816 -0.000285130 34 1 -0.000368163 0.000177053 -0.000138732 35 1 -0.000045807 -0.000031546 -0.000255123 36 1 0.000224696 0.000297649 -0.000381468 37 1 0.000035233 -0.000038351 0.000084155 38 1 -0.000054002 0.000083832 0.000067540 39 1 0.000004849 0.000037035 -0.000040310 40 1 0.000018410 -0.000094411 -0.000020099 41 1 -0.000030832 0.000099801 0.000014816 42 1 0.000003591 -0.000491626 -0.000299272 43 1 0.000180389 -0.000062367 -0.000120957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008018578 RMS 0.001547302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004613413 RMS 0.000737972 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.44D-04 DEPred=-6.98D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0911D-01 Trust test= 1.21D+00 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00287 0.01185 0.01198 0.01216 Eigenvalues --- 0.01379 0.01528 0.01608 0.01650 0.01716 Eigenvalues --- 0.01720 0.01753 0.01840 0.01874 0.01988 Eigenvalues --- 0.02083 0.02120 0.02122 0.02131 0.02184 Eigenvalues --- 0.02192 0.02212 0.02225 0.02226 0.02237 Eigenvalues --- 0.02256 0.02259 0.02266 0.02271 0.02285 Eigenvalues --- 0.02313 0.02355 0.02429 0.02500 0.02518 Eigenvalues --- 0.02551 0.02590 0.04559 0.05536 0.05627 Eigenvalues --- 0.06468 0.07775 0.09193 0.12636 0.13033 Eigenvalues --- 0.15970 0.15979 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16129 Eigenvalues --- 0.16479 0.17218 0.18081 0.22002 0.22014 Eigenvalues --- 0.22077 0.22973 0.23456 0.23499 0.23659 Eigenvalues --- 0.23811 0.24060 0.24426 0.24788 0.24906 Eigenvalues --- 0.24965 0.24974 0.24980 0.24998 0.24999 Eigenvalues --- 0.25000 0.26284 0.27879 0.28138 0.28975 Eigenvalues --- 0.34611 0.34898 0.35442 0.35467 0.35787 Eigenvalues --- 0.35872 0.35888 0.35918 0.35951 0.35974 Eigenvalues --- 0.36024 0.36039 0.36296 0.36315 0.36365 Eigenvalues --- 0.40073 0.41278 0.42152 0.42891 0.42934 Eigenvalues --- 0.43344 0.44205 0.44980 0.46078 0.46151 Eigenvalues --- 0.46949 0.47126 0.47281 0.47609 0.47972 Eigenvalues --- 0.48922 0.49287 0.52085 0.52405 0.52655 Eigenvalues --- 0.53968 0.54206 0.54405 0.56343 0.57286 Eigenvalues --- 0.60309 0.63955 1.28779 RFO step: Lambda=-1.62979021D-03 EMin= 2.29877218D-03 Quartic linear search produced a step of 0.30419. Iteration 1 RMS(Cart)= 0.09315572 RMS(Int)= 0.00466297 Iteration 2 RMS(Cart)= 0.00774357 RMS(Int)= 0.00007609 Iteration 3 RMS(Cart)= 0.00004911 RMS(Int)= 0.00007168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34501 -0.00120 -0.00186 -0.01133 -0.01320 3.33182 R2 3.19163 -0.00200 -0.00443 -0.02107 -0.02551 3.16612 R3 2.53812 0.00198 0.00238 0.01189 0.01427 2.55239 R4 2.57448 0.00354 0.00283 0.01751 0.02034 2.59482 R5 1.82424 -0.00050 -0.00151 -0.00586 -0.00737 1.81687 R6 2.66701 -0.00200 -0.00075 -0.00845 -0.00921 2.65780 R7 2.56598 -0.00015 0.00022 0.00037 0.00057 2.56656 R8 2.48840 -0.00046 0.00195 0.00506 0.00701 2.49541 R9 2.55656 -0.00135 0.00049 -0.00191 -0.00141 2.55514 R10 2.48786 0.00016 0.00018 0.00085 0.00102 2.48888 R11 2.54149 0.00012 -0.00160 -0.00465 -0.00624 2.53525 R12 2.71781 0.00029 0.00115 0.00449 0.00565 2.72346 R13 2.52227 0.00172 0.00073 0.00624 0.00697 2.52924 R14 2.53366 -0.00154 -0.00158 -0.00843 -0.01000 2.52365 R15 2.19014 0.00002 0.00025 0.00078 0.00102 2.19116 R16 2.03596 -0.00019 -0.00007 -0.00090 -0.00096 2.03500 R17 2.03360 -0.00017 -0.00046 -0.00203 -0.00249 2.03111 R18 2.91650 0.00070 0.00037 0.00441 0.00478 2.92128 R19 2.04793 -0.00052 -0.00048 -0.00343 -0.00391 2.04402 R20 2.05625 0.00007 -0.00099 -0.00277 -0.00377 2.05248 R21 2.95948 -0.00078 0.00033 -0.00290 -0.00257 2.95691 R22 2.77279 -0.00014 -0.00013 -0.00094 -0.00108 2.77171 R23 2.63315 0.00048 -0.00060 -0.00067 -0.00135 2.63180 R24 2.62961 -0.00064 0.00044 -0.00038 0.00014 2.62975 R25 2.61378 -0.00015 -0.00031 -0.00164 -0.00211 2.61167 R26 2.03945 -0.00017 -0.00029 -0.00151 -0.00181 2.03765 R27 2.63991 -0.00155 0.00024 -0.00384 -0.00367 2.63624 R28 2.59374 0.00308 0.00318 0.01792 0.02117 2.61491 R29 2.04993 0.00017 0.00009 0.00090 0.00099 2.05092 R30 2.56951 0.00178 0.00125 0.00852 0.00992 2.57943 R31 2.61281 -0.00105 -0.00139 -0.00716 -0.00854 2.60426 R32 2.04228 0.00025 0.00002 0.00101 0.00103 2.04331 R33 2.63282 0.00219 0.00251 0.01380 0.01631 2.64913 R34 2.03532 0.00007 -0.00028 -0.00059 -0.00087 2.03445 R35 2.77447 -0.00007 -0.00002 -0.00035 -0.00038 2.77410 R36 2.64076 -0.00005 0.00031 0.00083 0.00115 2.64191 R37 2.64251 -0.00038 0.00054 0.00055 0.00109 2.64360 R38 2.61077 0.00048 -0.00027 0.00051 0.00024 2.61101 R39 2.04188 -0.00010 -0.00074 -0.00264 -0.00338 2.03850 R40 2.64197 -0.00035 0.00036 0.00010 0.00046 2.64243 R41 2.04089 -0.00006 -0.00053 -0.00181 -0.00234 2.03855 R42 2.64200 -0.00007 0.00034 0.00083 0.00117 2.64316 R43 2.69757 0.00024 -0.00042 -0.00048 -0.00090 2.69667 R44 2.60994 0.00032 -0.00053 -0.00076 -0.00129 2.60865 R45 2.04133 -0.00010 -0.00046 -0.00175 -0.00221 2.03912 R46 2.04022 0.00005 -0.00049 -0.00132 -0.00181 2.03841 A1 1.54969 0.00059 -0.00044 0.00132 0.00085 1.55055 A2 1.90325 0.00024 0.00463 0.01607 0.02070 1.92395 A3 1.79221 -0.00136 0.00167 -0.00222 -0.00056 1.79165 A4 1.78896 -0.00147 0.00215 -0.00207 0.00010 1.78906 A5 1.91261 0.00092 -0.00037 0.00377 0.00336 1.91597 A6 2.10601 -0.00073 0.00233 0.00386 0.00611 2.11212 A7 2.25488 -0.00017 -0.00157 -0.00497 -0.00666 2.24822 A8 1.95542 0.00021 -0.00160 -0.00326 -0.00485 1.95057 A9 2.00626 0.00166 -0.00272 0.00152 -0.00121 2.00505 A10 2.15247 -0.00078 0.00141 -0.00022 0.00120 2.15366 A11 2.12443 -0.00088 0.00131 -0.00133 -0.00003 2.12441 A12 1.92456 0.00024 -0.00071 -0.00095 -0.00164 1.92292 A13 2.22085 -0.00035 0.00133 0.00151 0.00282 2.22367 A14 2.13777 0.00011 -0.00063 -0.00057 -0.00122 2.13655 A15 1.93330 0.00019 -0.00140 -0.00325 -0.00466 1.92865 A16 1.88142 -0.00036 0.00164 -0.00120 0.00045 1.88187 A17 1.91746 -0.00003 -0.00082 -0.00131 -0.00213 1.91533 A18 1.92900 0.00009 0.00133 0.00424 0.00557 1.93457 A19 1.88389 0.00010 -0.00023 0.00279 0.00255 1.88644 A20 1.91906 0.00002 -0.00054 -0.00133 -0.00188 1.91718 A21 1.82994 -0.00025 -0.00022 0.00010 -0.00023 1.82971 A22 1.94383 0.00050 0.00206 0.01522 0.01723 1.96107 A23 1.96379 0.00002 0.00261 0.00439 0.00699 1.97078 A24 1.91330 0.00073 0.00047 0.00927 0.00951 1.92281 A25 1.96828 -0.00022 -0.00390 -0.01728 -0.02116 1.94712 A26 1.84654 -0.00071 -0.00093 -0.01074 -0.01171 1.83483 A27 2.08935 0.00087 -0.00075 0.00313 0.00224 2.09159 A28 2.11460 0.00003 0.00211 0.00734 0.00930 2.12390 A29 2.07498 -0.00087 -0.00119 -0.00798 -0.00929 2.06569 A30 2.07574 -0.00037 -0.00170 -0.00861 -0.01059 2.06515 A31 2.13159 0.00055 0.00007 0.00488 0.00495 2.13655 A32 2.07352 -0.00018 0.00200 0.00481 0.00684 2.08036 A33 2.06637 -0.00039 -0.00137 -0.00602 -0.00735 2.05902 A34 2.09241 -0.00036 0.00055 -0.00005 0.00053 2.09294 A35 2.12315 0.00074 0.00117 0.00653 0.00746 2.13061 A36 2.05562 0.00188 0.00419 0.02419 0.02836 2.08398 A37 2.07280 -0.00107 -0.00212 -0.01354 -0.01577 2.05703 A38 2.15308 -0.00081 -0.00164 -0.01000 -0.01175 2.14134 A39 2.11998 -0.00461 -0.00936 -0.05193 -0.06088 2.05909 A40 2.05948 -0.00167 -0.00271 -0.01708 -0.02013 2.03935 A41 2.11218 -0.00157 -0.00414 -0.02089 -0.02538 2.08680 A42 2.11011 0.00327 0.00699 0.03968 0.04673 2.15684 A43 2.23129 -0.00048 0.00054 -0.00132 -0.00080 2.23049 A44 2.04472 -0.00023 -0.00051 -0.00403 -0.00455 2.04017 A45 2.00708 0.00071 0.00004 0.00542 0.00543 2.01252 A46 1.97053 -0.00036 0.00156 0.00305 0.00460 1.97513 A47 2.19097 -0.00025 0.00018 -0.00085 -0.00068 2.19029 A48 2.12022 0.00061 -0.00187 -0.00250 -0.00438 2.11585 A49 1.94977 0.00014 0.00107 0.00378 0.00483 1.95460 A50 2.09986 -0.00003 -0.00131 -0.00387 -0.00518 2.09468 A51 2.23345 -0.00010 0.00022 0.00020 0.00042 2.23388 A52 1.99930 -0.00058 -0.00058 -0.00482 -0.00539 1.99391 A53 2.09328 0.00056 0.00130 0.00691 0.00820 2.10149 A54 2.19058 0.00002 -0.00071 -0.00213 -0.00285 2.18773 A55 2.12002 0.00022 -0.00152 -0.00346 -0.00497 2.11505 A56 2.08179 -0.00031 0.00041 -0.00039 0.00003 2.08181 A57 2.08138 0.00009 0.00110 0.00385 0.00494 2.08632 A58 2.10491 -0.00009 -0.00071 -0.00261 -0.00333 2.10158 A59 2.10523 0.00011 0.00108 0.00407 0.00515 2.11039 A60 2.07302 -0.00002 -0.00037 -0.00144 -0.00181 2.07121 A61 2.08914 -0.00005 -0.00075 -0.00249 -0.00324 2.08590 A62 2.10044 0.00003 -0.00073 -0.00205 -0.00278 2.09766 A63 2.09360 0.00002 0.00147 0.00455 0.00602 2.09962 A64 2.09690 0.00010 0.00175 0.00591 0.00766 2.10456 A65 2.09180 0.00007 -0.00066 -0.00169 -0.00236 2.08944 A66 2.09448 -0.00017 -0.00109 -0.00421 -0.00531 2.08918 A67 2.08902 -0.00006 -0.00128 -0.00428 -0.00555 2.08347 A68 2.09295 0.00004 0.00153 0.00490 0.00643 2.09938 A69 2.10121 0.00002 -0.00025 -0.00062 -0.00087 2.10034 A70 2.10501 0.00000 -0.00011 -0.00036 -0.00048 2.10453 A71 2.07724 0.00009 0.00142 0.00510 0.00652 2.08376 A72 2.10094 -0.00010 -0.00130 -0.00474 -0.00604 2.09489 A73 3.14438 -0.00027 0.00138 -0.01525 -0.01387 3.13051 A74 3.14151 -0.00001 0.00007 -0.00088 -0.00082 3.14069 D1 -0.00900 0.00018 -0.00222 0.00784 0.00563 -0.00337 D2 3.07497 0.00021 -0.00489 0.00198 -0.00293 3.07204 D3 0.00453 -0.00019 0.00301 -0.00686 -0.00385 0.00068 D4 3.13192 -0.00003 0.00160 0.00134 0.00292 3.13484 D5 -2.87486 -0.00054 0.00115 -0.01046 -0.00932 -2.88418 D6 -0.80699 0.00044 0.00262 0.00846 0.01102 -0.79597 D7 1.26302 -0.00011 0.00455 0.00816 0.01279 1.27581 D8 0.00185 0.00013 -0.00083 0.00430 0.00349 0.00534 D9 3.13583 0.00006 -0.00096 -0.00026 -0.00122 3.13461 D10 -0.01226 -0.00009 0.00079 -0.00121 -0.00043 -0.01269 D11 3.13299 -0.00000 0.00148 0.00516 0.00662 3.13961 D12 -0.01615 0.00005 0.00002 0.00429 0.00434 -0.01181 D13 -3.02181 -0.00009 -0.00243 -0.01383 -0.01639 -3.03821 D14 0.00889 -0.00012 0.00050 -0.00542 -0.00495 0.00394 D15 -3.12523 -0.00005 0.00063 -0.00095 -0.00032 -3.12555 D16 0.01874 0.00004 -0.00058 -0.00197 -0.00255 0.01619 D17 -3.12630 -0.00004 -0.00123 -0.00797 -0.00917 -3.13547 D18 3.00936 0.00016 0.00258 0.01915 0.02166 3.03102 D19 -0.13568 0.00008 0.00193 0.01315 0.01504 -0.12064 D20 1.74121 0.00005 0.00581 0.01972 0.02553 1.76674 D21 -0.37124 0.00005 0.00398 0.01724 0.02122 -0.35002 D22 -2.46223 0.00027 0.00412 0.02032 0.02444 -2.43779 D23 -1.23489 -0.00021 0.00262 -0.00330 -0.00069 -1.23559 D24 2.93584 -0.00020 0.00078 -0.00579 -0.00501 2.93084 D25 0.84485 0.00002 0.00092 -0.00271 -0.00178 0.84307 D26 0.01104 -0.00011 0.00076 -0.00660 -0.00585 0.00519 D27 -3.07557 -0.00011 0.00324 -0.00106 0.00218 -3.07339 D28 -0.00765 -0.00004 0.00164 0.00131 0.00294 -0.00471 D29 3.14136 0.00007 0.00033 0.00607 0.00640 -3.13542 D30 1.19961 0.00061 -0.00366 0.04273 0.03905 1.23865 D31 -0.88880 -0.00021 -0.00618 0.02004 0.01384 -0.87496 D32 -2.94118 0.00034 -0.00287 0.03809 0.03527 -2.90591 D33 -2.99951 0.00034 -0.00165 0.04188 0.04019 -2.95932 D34 1.19526 -0.00048 -0.00418 0.01919 0.01499 1.21025 D35 -0.85711 0.00007 -0.00087 0.03724 0.03641 -0.82070 D36 -0.90025 0.00048 -0.00166 0.04451 0.04283 -0.85743 D37 -2.98866 -0.00035 -0.00419 0.02183 0.01762 -2.97104 D38 1.24214 0.00020 -0.00088 0.03988 0.03905 1.28119 D39 -0.04411 -0.00060 0.01177 -0.15668 -0.14494 -0.18904 D40 -3.08567 -0.00086 0.00987 -0.18548 -0.17576 3.02176 D41 1.97305 -0.00017 0.01296 -0.14209 -0.12897 1.84408 D42 -1.06851 -0.00042 0.01107 -0.17088 -0.15980 -1.22830 D43 -2.18310 -0.00046 0.00799 -0.16404 -0.15598 -2.33908 D44 1.05852 -0.00071 0.00609 -0.19283 -0.18680 0.87172 D45 0.10172 -0.00033 0.00205 -0.00927 -0.00724 0.09447 D46 -3.02476 -0.00026 -0.00191 -0.01496 -0.01688 -3.04164 D47 -1.96393 0.00014 0.00321 -0.00042 0.00290 -1.96102 D48 1.19278 0.00020 -0.00076 -0.00611 -0.00674 1.18605 D49 2.22794 -0.00017 0.00549 0.00496 0.01034 2.23828 D50 -0.89854 -0.00010 0.00153 -0.00073 0.00070 -0.89784 D51 -3.07831 -0.00001 -0.00309 -0.01518 -0.01828 -3.09660 D52 -0.01102 0.00002 0.00226 0.00214 0.00440 -0.00662 D53 -0.03448 0.00028 -0.00104 0.01382 0.01256 -0.02192 D54 3.03282 0.00032 0.00432 0.03114 0.03524 3.06806 D55 0.05099 -0.00039 -0.00043 -0.01964 -0.02018 0.03081 D56 3.13607 0.00015 0.00188 0.01375 0.01553 -3.13158 D57 -2.99137 -0.00074 -0.00234 -0.04881 -0.05120 -3.04257 D58 0.09371 -0.00020 -0.00002 -0.01543 -0.01548 0.07822 D59 3.12833 0.00013 -0.00447 -0.00809 -0.01260 3.11573 D60 -0.06715 0.00002 0.00180 0.00190 0.00357 -0.06357 D61 0.05853 0.00006 -0.00955 -0.02486 -0.03448 0.02405 D62 -3.13694 -0.00004 -0.00328 -0.01486 -0.01831 3.12793 D63 -3.08699 -0.00024 0.00568 -0.00165 0.00396 -3.08303 D64 0.11469 -0.00018 -0.00069 -0.01278 -0.01351 0.10119 D65 0.10928 -0.00013 -0.00060 -0.01161 -0.01229 0.09699 D66 -2.97223 -0.00007 -0.00697 -0.02275 -0.02975 -3.00198 D67 -0.04953 0.00015 -0.00074 0.00903 0.00827 -0.04126 D68 3.02899 0.00008 0.00595 0.02067 0.02656 3.05556 D69 3.03230 0.00055 0.00353 0.03893 0.04231 3.07461 D70 -0.05107 -0.00001 0.00108 0.00433 0.00543 -0.04564 D71 0.09462 0.00007 0.00091 0.00651 0.00739 0.10202 D72 -3.10922 0.00007 -0.00187 0.00035 -0.00152 -3.11074 D73 -3.06181 0.00000 0.00480 0.01203 0.01683 -3.04498 D74 0.01753 0.00000 0.00202 0.00587 0.00791 0.02544 D75 0.00066 0.00018 -0.00335 0.00483 0.00147 0.00214 D76 3.13435 0.00007 -0.00194 -0.00019 -0.00213 3.13222 D77 -3.12538 0.00000 -0.00178 -0.00411 -0.00591 -3.13129 D78 0.00831 -0.00011 -0.00038 -0.00913 -0.00951 -0.00120 D79 -3.05181 -0.00011 -0.00022 -0.00927 -0.00949 -3.06130 D80 0.08915 -0.00009 -0.00011 -0.00753 -0.00765 0.08150 D81 0.09808 0.00002 -0.00168 -0.00395 -0.00562 0.09246 D82 -3.04415 0.00004 -0.00157 -0.00220 -0.00377 -3.04793 D83 -3.13898 0.00002 -0.00019 0.00052 0.00033 -3.13865 D84 0.01018 0.00000 -0.00061 -0.00147 -0.00208 0.00810 D85 0.00325 -0.00001 -0.00029 -0.00123 -0.00152 0.00173 D86 -3.13077 -0.00002 -0.00071 -0.00322 -0.00393 -3.13471 D87 3.13951 -0.00002 0.00032 -0.00042 -0.00010 3.13941 D88 -0.00134 -0.00001 0.00037 0.00054 0.00091 -0.00043 D89 -0.00270 0.00000 0.00042 0.00129 0.00171 -0.00099 D90 3.13963 0.00002 0.00046 0.00224 0.00271 -3.14084 D91 -0.00146 0.00001 -0.00003 0.00030 0.00027 -0.00119 D92 -3.14033 -0.00000 -0.00014 -0.00063 -0.00077 -3.14110 D93 3.13270 0.00002 0.00038 0.00228 0.00266 3.13536 D94 -0.00617 0.00001 0.00027 0.00135 0.00162 -0.00455 D95 -0.00090 -0.00000 0.00023 0.00059 0.00082 -0.00008 D96 -3.14146 -0.00001 0.00004 -0.00022 -0.00017 3.14155 D97 3.13798 0.00001 0.00034 0.00150 0.00184 3.13982 D98 -0.00258 0.00000 0.00015 0.00070 0.00085 -0.00173 D99 0.00144 -0.00000 -0.00010 -0.00053 -0.00063 0.00081 D100 -3.14109 -0.00000 -0.00019 -0.00083 -0.00101 3.14109 D101 -3.14119 0.00000 0.00009 0.00028 0.00036 -3.14083 D102 -0.00053 -0.00000 0.00000 -0.00002 -0.00001 -0.00055 D103 0.00038 0.00000 -0.00023 -0.00042 -0.00064 -0.00026 D104 3.14122 -0.00001 -0.00027 -0.00138 -0.00165 3.13958 D105 -3.14027 0.00001 -0.00015 -0.00012 -0.00027 -3.14054 D106 0.00057 -0.00001 -0.00019 -0.00109 -0.00127 -0.00070 Item Value Threshold Converged? Maximum Force 0.004613 0.000002 NO RMS Force 0.000738 0.000001 NO Maximum Displacement 0.589240 0.000006 NO RMS Displacement 0.096081 0.000004 NO Predicted change in Energy=-1.032788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.219480 5.321331 7.777252 2 9 0 0.001164 7.422718 1.261849 3 9 0 2.773920 10.067190 5.106931 4 8 0 2.754845 5.847672 5.081105 5 1 0 1.815636 5.645704 5.042729 6 7 0 4.832430 6.256976 1.486449 7 7 0 4.831354 8.231329 2.575656 8 7 0 4.696484 7.206596 3.447420 9 7 0 1.909903 7.710191 8.754082 10 7 0 -0.121738 9.213125 15.905066 11 6 0 4.911646 7.611026 1.416595 12 6 0 4.687280 6.042111 2.781255 13 6 0 4.446147 7.449318 4.845795 14 6 0 2.950180 7.237469 5.172797 15 6 0 2.059068 8.031864 4.161250 16 6 0 1.373203 7.350734 3.158639 17 6 0 0.638679 8.088090 2.249347 18 6 0 0.506789 9.473009 2.352978 19 6 0 1.219478 10.152458 3.325185 20 6 0 1.991851 9.421700 4.181098 21 6 0 2.605236 7.776879 6.492396 22 6 0 2.231821 7.077339 7.619521 23 6 0 1.781911 5.502823 9.384324 24 6 0 1.659937 6.851711 9.746041 25 6 0 1.280043 7.343340 11.076068 26 6 0 1.107484 6.465373 12.150267 27 6 0 0.746345 6.945125 13.394647 28 6 0 0.555166 8.318582 13.574505 29 6 0 0.726431 9.206650 12.507561 30 6 0 1.086501 8.715354 11.268776 31 6 0 0.182089 8.818776 14.857859 32 1 0 5.041963 8.150321 0.493646 33 1 0 4.583865 5.094778 3.278340 34 1 0 1.433762 6.280570 3.041346 35 1 0 -0.190005 9.967592 1.683842 36 1 0 2.639924 8.851633 6.605755 37 1 0 1.623726 4.634494 10.000780 38 1 0 1.257115 5.404073 12.028195 39 1 0 0.614617 6.264457 14.221114 40 1 0 0.577198 10.265585 12.651622 41 1 0 1.219594 9.390555 10.438146 42 1 0 4.747920 8.464671 5.064785 43 1 0 5.024557 6.754712 5.447988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.196334 0.000000 3 F 5.473682 5.428265 0.000000 4 O 2.798725 4.964901 4.219640 0.000000 5 H 2.783150 4.554683 4.524596 0.961446 0.000000 6 N 6.875837 4.974990 5.644739 4.171982 4.703384 7 N 6.507425 5.070570 3.743097 4.033731 4.676159 8 N 5.332656 5.183575 3.825340 2.878465 3.644267 9 N 2.599362 7.736891 4.427605 4.204006 4.247957 10 N 9.310678 14.752778 11.212225 11.694406 11.596132 11 C 7.276566 4.916527 4.921503 4.603242 5.157191 12 C 5.618679 5.116088 5.027025 3.010219 3.676649 13 C 4.252036 5.709925 3.117337 2.341184 3.195527 14 C 3.314919 4.901686 2.835971 1.406449 1.959036 15 C 4.521967 3.607291 2.355394 2.470007 2.555391 16 C 5.115296 2.342111 3.624497 2.804284 2.579277 17 C 6.380566 1.350666 4.079445 4.185270 3.892745 18 C 7.042193 2.376955 3.616239 5.063546 4.857583 19 C 6.645351 3.632234 2.366047 4.896100 4.859650 20 C 5.458678 4.059652 1.373119 3.763755 3.877062 21 C 2.798102 5.853652 2.682069 2.394987 2.695721 22 C 1.763121 6.746489 3.942866 2.868657 2.977020 23 C 1.675436 8.534147 6.333532 4.425293 4.344077 24 C 2.555637 8.663665 5.753400 4.895769 4.857967 25 C 3.981613 9.897510 6.729162 6.352294 6.290469 26 C 4.654957 10.986268 8.084471 7.284806 7.189606 27 C 6.030087 12.165038 9.085405 8.622845 8.519766 28 C 6.735101 12.357628 8.926383 9.114923 9.029079 29 C 6.300850 11.409402 7.726711 8.399372 8.342087 30 C 4.999377 10.148273 6.530174 7.020986 6.979832 31 C 8.155861 13.668694 10.166451 10.537146 10.443832 32 H 8.307858 5.150650 5.486419 5.619420 6.113628 33 H 5.087421 5.521475 5.598619 2.676214 3.328615 34 H 4.895539 2.554104 4.516764 2.468457 2.134108 35 H 8.032621 2.586698 4.529051 6.098138 5.829532 36 H 3.743289 6.128799 1.934427 3.370690 3.660667 37 H 2.402238 9.315354 7.401817 5.191766 5.063758 38 H 4.359301 11.025722 8.482291 7.120537 7.011923 39 H 6.707341 13.025376 10.108991 9.396491 9.277287 40 H 7.134578 11.753324 7.860490 9.031767 8.987340 41 H 4.963739 9.463687 5.594249 6.603552 6.594672 42 H 4.861180 6.170873 2.542935 3.289574 4.067598 43 H 3.917717 6.573010 4.019228 2.471622 3.419255 6 7 8 9 10 6 N 0.000000 7 N 2.254870 0.000000 8 N 2.183040 1.352124 0.000000 9 N 7.966899 6.854153 6.014923 0.000000 10 N 15.529942 14.253779 13.506827 7.584388 0.000000 11 C 1.358162 1.317059 2.081852 7.928368 15.421332 12 C 1.320514 2.203566 1.341599 6.794923 14.332355 13 C 3.585540 2.431760 1.441192 4.666401 12.094795 14 C 4.253632 3.357338 2.455088 3.759155 11.336732 15 C 4.242207 3.199917 2.854222 4.606499 12.002854 16 C 3.994843 3.615816 3.338916 5.632605 12.968221 17 C 4.639239 4.207793 4.321827 6.638554 13.723068 18 C 5.459387 4.504800 4.887532 6.786044 13.569144 19 C 5.622201 4.159108 4.558795 5.992853 12.686001 20 C 5.034431 3.472348 3.572115 4.883459 11.914789 21 C 5.685948 4.528022 3.737703 2.367099 9.904420 22 C 6.711984 5.790496 4.847443 1.338417 8.874180 23 C 8.500050 7.943665 6.829672 2.299143 7.740174 24 C 8.867879 7.960883 7.001371 1.335460 6.832586 25 C 10.283988 9.255125 8.359846 2.433705 5.364728 26 C 11.297595 10.423962 9.442980 3.705066 4.812447 27 C 12.608521 11.635814 10.706039 4.845000 3.492792 28 C 12.987158 11.801189 10.997494 5.043999 2.586488 29 C 12.125374 10.790940 10.091962 4.210534 3.501782 30 C 10.759624 9.477792 8.745395 2.830553 4.816929 31 C 14.386906 13.145846 12.376470 6.439751 1.159511 32 H 2.148096 2.094202 3.120056 8.845243 16.288193 33 H 2.150200 3.223813 2.121568 6.631305 14.090341 34 H 3.737540 3.945372 3.415813 5.908121 13.285133 35 H 6.247599 5.387392 5.883118 7.713221 14.241387 36 H 6.143827 4.629129 4.112258 2.539908 9.707453 37 H 9.242406 8.852038 7.681412 3.331075 7.672750 38 H 11.164172 10.493763 9.418495 4.057601 5.607160 39 H 13.414979 12.540580 11.559487 5.801409 3.474559 40 H 12.603055 11.124798 10.537706 4.847366 3.490141 41 H 10.149126 8.729683 8.107323 2.477140 5.631862 42 H 4.205418 2.501434 2.049699 4.715346 11.907369 43 H 3.997304 3.235431 2.077042 4.641580 11.911281 11 12 13 14 15 11 C 0.000000 12 C 2.091442 0.000000 13 C 3.464427 2.510120 0.000000 14 C 4.253933 3.188397 1.545874 0.000000 15 C 3.980884 3.573654 2.550707 1.564728 0.000000 16 C 3.952600 3.583018 3.507021 2.560570 1.392687 17 C 4.379419 4.567289 4.652567 3.822715 2.382444 18 C 4.873044 5.425034 5.082125 4.349618 2.785016 19 C 4.871724 5.405226 4.475557 3.860850 2.429164 20 C 4.409786 4.543844 3.218024 2.583162 1.391602 21 C 5.577705 4.595313 2.491495 1.466728 2.407812 22 C 6.778095 5.523568 3.568636 2.555022 3.591741 23 C 8.816148 7.234123 5.611172 4.702213 5.809765 24 C 8.973842 7.637310 5.668555 4.767399 5.722059 25 C 10.323062 9.061257 6.989402 6.135892 6.992542 26 C 11.445343 10.038550 8.091361 7.257874 8.196572 27 C 12.699089 11.357398 9.328752 8.517110 9.389348 28 C 12.934231 11.779259 9.596131 8.803044 9.536943 29 C 11.961253 10.968303 8.696388 7.913374 8.533284 30 C 10.626229 9.599471 7.358312 6.543577 7.206245 31 C 14.300173 13.185256 10.968091 10.196238 10.888513 32 H 1.076874 3.131055 4.448326 5.206084 4.728955 33 H 3.147227 1.074816 2.831915 3.293785 3.972481 34 H 4.062709 3.272597 3.700875 2.785367 2.170766 35 H 5.625982 6.356228 6.150899 5.430207 3.865608 36 H 5.798897 5.168354 2.885548 2.180631 2.642919 37 H 9.662215 7.967955 6.516377 5.643082 6.769915 38 H 11.438195 9.883270 8.120334 7.295498 8.332901 39 H 13.573261 12.145221 10.197113 9.395405 10.315572 40 H 12.331259 11.495853 9.155930 8.410312 8.903474 41 H 9.908903 9.047923 6.741916 5.945974 6.476896 42 H 3.750308 3.329712 1.081649 2.179348 2.869429 43 H 4.122882 2.780831 1.086127 2.147515 3.475764 16 17 18 19 20 16 C 0.000000 17 C 1.382039 0.000000 18 C 2.429776 1.395040 0.000000 19 C 2.810876 2.399244 1.383749 0.000000 20 C 2.391034 2.709474 2.355857 1.364974 0.000000 21 C 3.579587 4.686967 4.941166 4.194631 2.902375 22 C 4.550983 5.691967 6.037503 5.377966 4.168497 23 C 6.506995 7.674535 8.174848 7.658238 6.517303 24 C 6.612497 7.666291 7.928325 7.233003 6.138698 25 C 7.917980 8.881272 9.012530 8.244452 7.236495 26 C 9.039018 10.043963 10.266137 9.564999 8.545738 27 C 10.263202 11.204270 11.329873 10.578511 9.621548 28 C 10.492672 11.327811 11.280855 10.433262 9.566453 29 C 9.553276 10.319390 10.160449 9.244115 8.424816 30 C 8.229137 9.052298 8.966691 8.073635 7.180095 31 C 11.850977 12.637917 12.526192 11.655790 10.845828 32 H 4.604489 4.740809 5.076852 5.161158 4.951453 33 H 3.925814 5.057987 6.053739 6.074654 5.124038 34 H 1.078275 2.127569 3.394820 3.888188 3.387802 35 H 3.386236 2.130503 1.085301 2.171365 3.360771 36 H 3.967353 4.854510 4.798175 3.804201 2.573701 37 H 7.365842 8.542971 9.118533 8.670347 7.544638 38 H 9.081410 10.159344 10.522787 9.914180 8.846361 39 H 11.141535 12.109889 12.294677 11.584631 10.614466 40 H 9.962264 10.627915 10.329336 9.349211 8.629204 41 H 7.561461 8.312057 8.116947 7.153650 6.304602 42 H 4.032736 4.995434 5.133988 4.280740 3.048396 43 H 4.350717 5.589733 6.113792 5.525359 4.232628 21 22 23 24 25 21 C 0.000000 22 C 1.378116 0.000000 23 C 3.769939 2.407499 0.000000 24 C 3.512226 2.213605 1.401861 0.000000 25 C 4.791047 3.595045 2.549779 1.467988 0.000000 26 C 5.997900 4.708109 3.005294 2.496950 1.398037 27 C 7.196412 5.964578 4.385808 3.762406 2.412305 28 C 7.392732 6.309808 5.195288 4.246100 2.778260 29 C 6.461916 5.540135 4.958526 3.747421 2.414038 30 C 5.099126 4.160758 3.788814 2.474008 1.398934 31 C 8.771440 7.721887 6.596556 5.673100 4.205277 32 H 6.485530 7.734745 9.832667 9.936363 11.260147 33 H 4.630205 5.320575 6.730564 7.312136 8.762182 34 H 3.939676 4.715022 6.399959 6.732778 8.106162 35 H 5.977859 7.032147 9.117020 8.839121 9.862132 36 H 1.081273 2.083841 4.435219 3.849866 4.909982 37 H 4.811102 3.465208 1.076585 2.232096 2.934656 38 H 6.171929 4.815213 2.697261 2.732425 2.160517 39 H 8.122995 6.845228 5.033606 4.632908 3.390884 40 H 6.945693 6.182614 5.900039 4.611860 3.393504 41 H 4.482510 3.784206 4.067087 2.668078 2.145154 42 H 2.665000 3.844752 6.018984 5.835361 7.029870 43 H 2.826433 3.552325 5.251354 5.459243 6.785510 26 27 28 29 30 26 C 0.000000 27 C 1.381689 0.000000 28 C 2.401644 1.398314 0.000000 29 C 2.790602 2.429365 1.398702 0.000000 30 C 2.416585 2.787247 2.399194 1.380439 0.000000 31 C 3.704850 2.443346 1.427017 2.443493 3.702725 32 H 12.417567 13.650664 13.829986 12.809129 11.492100 33 H 9.626777 10.976794 11.516698 10.815073 9.443897 34 H 9.116636 10.397356 10.764426 9.933353 8.587163 35 H 11.112833 12.130746 12.027567 10.889067 9.750309 36 H 6.227698 7.301333 7.293411 6.214403 4.916855 37 H 2.870351 4.198469 5.242693 5.290907 4.306952 38 H 1.078726 2.122008 3.373154 3.869239 3.401531 39 H 2.138152 1.078754 2.154314 3.406651 3.865989 40 H 3.869647 3.406779 2.154766 1.079058 2.138894 41 H 3.391256 3.865875 3.380435 2.135301 1.078682 42 H 8.213039 9.365266 9.487669 8.492221 7.208213 43 H 7.768379 9.027111 9.405393 8.621105 7.296161 31 32 33 34 35 31 C 0.000000 32 H 15.178795 0.000000 33 H 12.935573 4.159413 0.000000 34 H 12.150686 4.796442 3.374228 0.000000 35 H 13.229246 5.665027 7.005468 4.251302 0.000000 36 H 8.610416 6.604506 5.381873 4.557435 5.786112 37 H 6.570977 10.697242 7.359721 7.153977 10.045049 38 H 4.563209 12.446396 9.366050 9.031219 11.398487 39 H 2.667784 14.546520 11.699033 11.209749 13.097473 40 H 2.667743 13.123446 11.430181 10.438939 10.998617 41 H 4.575720 10.725752 9.001936 8.026863 8.885819 42 H 10.810943 4.591360 3.817654 4.455137 6.170304 43 H 10.782185 5.147187 2.767122 4.348626 7.189092 36 37 38 39 40 36 H 0.000000 37 H 5.508459 0.000000 38 H 6.572724 2.199333 0.000000 39 H 8.293916 4.635331 2.441711 0.000000 40 H 6.542676 6.311209 4.948257 4.298108 0.000000 41 H 4.122499 4.793196 4.292052 4.944627 2.465324 42 H 2.639692 6.985334 8.369114 10.284138 8.842980 43 H 3.379937 6.065385 7.701751 9.831361 9.165018 41 42 43 41 H 0.000000 42 H 6.494563 0.000000 43 H 6.806400 1.774072 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410694 0.0587605 0.0556606 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3851936874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3499586449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.88D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.050150 -0.011339 0.009154 Rot= 0.999998 -0.000089 0.000147 -0.002047 Ang= -0.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3383 2682. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2701 1723. Error on total polarization charges = 0.00925 SCF Done: E(RPW6B95D3) = -1756.80016911 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000149368 -0.000569358 -0.001696118 2 9 -0.000121088 0.001527317 0.002034995 3 9 0.004858413 0.005688407 -0.004031786 4 8 0.003742186 0.000052427 -0.000527013 5 1 -0.004158799 0.000926407 -0.001287185 6 7 -0.000464287 -0.001040900 0.001270080 7 7 -0.000621201 0.001847149 0.001612687 8 7 0.000840688 0.002287171 0.000498844 9 7 -0.000554800 -0.001849362 0.001714914 10 7 0.000379997 -0.000043035 -0.001386779 11 6 -0.000143377 -0.003066456 0.003189638 12 6 0.001019570 0.000564702 -0.004553639 13 6 -0.001630146 -0.000063509 -0.003781135 14 6 -0.001910365 0.003437150 -0.000746564 15 6 0.001251057 0.000994585 0.001889225 16 6 -0.000037229 -0.000753491 0.000345115 17 6 -0.000119223 0.001257537 -0.002288760 18 6 0.001070381 -0.001979589 -0.000939810 19 6 -0.001487242 -0.000962980 -0.000578338 20 6 -0.001487847 -0.002872761 -0.000903429 21 6 -0.000191509 -0.002893910 0.006276549 22 6 0.001890787 0.001486536 -0.003219038 23 6 -0.000714973 -0.000079211 0.002418593 24 6 -0.000273509 0.000375952 0.000371506 25 6 0.000141790 -0.000677993 -0.000338632 26 6 -0.000229102 0.002170585 -0.000304089 27 6 0.000129393 0.001483936 -0.001136309 28 6 -0.000215283 0.000702485 0.000589627 29 6 0.000181141 -0.002416382 0.000258824 30 6 0.000266515 -0.001117880 -0.000288526 31 6 -0.000655776 -0.000193797 0.002558624 32 1 -0.000116849 0.000065329 -0.000133663 33 1 -0.000318541 -0.001002873 -0.000211693 34 1 0.000783505 -0.001013211 0.000395205 35 1 -0.000199489 0.000137697 -0.000239040 36 1 -0.001135754 -0.003542305 0.001452177 37 1 -0.000239918 -0.000054595 0.000874358 38 1 0.000280471 -0.000936507 -0.000435914 39 1 -0.000221107 0.000067033 0.000951314 40 1 -0.000196574 0.000465268 0.000587347 41 1 0.000302737 -0.000091972 -0.001017882 42 1 -0.000487857 0.002411753 -0.000128502 43 1 0.000643844 -0.000727347 0.000884221 ------------------------------------------------------------------- Cartesian Forces: Max 0.006276549 RMS 0.001706508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014374912 RMS 0.002375432 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.16D-03 DEPred=-1.03D-03 R=-2.09D+00 Trust test=-2.09D+00 RLast= 4.39D-01 DXMaxT set to 2.05D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00870 0.01184 0.01203 0.01216 Eigenvalues --- 0.01452 0.01534 0.01604 0.01650 0.01716 Eigenvalues --- 0.01722 0.01738 0.01842 0.01873 0.01990 Eigenvalues --- 0.02079 0.02120 0.02122 0.02128 0.02183 Eigenvalues --- 0.02191 0.02225 0.02225 0.02226 0.02253 Eigenvalues --- 0.02255 0.02259 0.02266 0.02272 0.02287 Eigenvalues --- 0.02344 0.02360 0.02490 0.02498 0.02550 Eigenvalues --- 0.02586 0.03292 0.04562 0.05516 0.06070 Eigenvalues --- 0.07073 0.07615 0.09089 0.10299 0.12630 Eigenvalues --- 0.15986 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16135 Eigenvalues --- 0.16324 0.16965 0.19432 0.22002 0.22040 Eigenvalues --- 0.22118 0.22976 0.23464 0.23525 0.23661 Eigenvalues --- 0.23807 0.24064 0.24499 0.24865 0.24967 Eigenvalues --- 0.24983 0.24985 0.24998 0.24999 0.25000 Eigenvalues --- 0.26278 0.27860 0.27880 0.28391 0.32824 Eigenvalues --- 0.34719 0.34915 0.35447 0.35504 0.35790 Eigenvalues --- 0.35873 0.35893 0.35949 0.35956 0.35972 Eigenvalues --- 0.36024 0.36295 0.36312 0.36363 0.38068 Eigenvalues --- 0.40103 0.41284 0.42128 0.42579 0.42959 Eigenvalues --- 0.43745 0.44278 0.45027 0.46078 0.46238 Eigenvalues --- 0.46954 0.47112 0.47278 0.47535 0.47979 Eigenvalues --- 0.48921 0.49018 0.52035 0.52280 0.52659 Eigenvalues --- 0.54160 0.54206 0.54504 0.56262 0.57391 Eigenvalues --- 0.60309 0.63926 1.28803 RFO step: Lambda=-9.58496573D-04 EMin= 2.27488210D-03 Quartic linear search produced a step of -0.75989. Iteration 1 RMS(Cart)= 0.09885339 RMS(Int)= 0.00496094 Iteration 2 RMS(Cart)= 0.00858820 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00005822 RMS(Int)= 0.00004681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33182 0.00138 0.01003 -0.01039 -0.00036 3.33145 R2 3.16612 0.00303 0.01939 -0.01729 0.00210 3.16821 R3 2.55239 -0.00218 -0.01084 0.01024 -0.00061 2.55178 R4 2.59482 0.00272 -0.01545 0.01914 0.00369 2.59851 R5 1.81687 0.00392 0.00560 -0.00300 0.00260 1.81947 R6 2.65780 -0.00079 0.00700 -0.01047 -0.00347 2.65433 R7 2.56656 -0.00076 -0.00043 -0.00041 -0.00083 2.56572 R8 2.49541 -0.00366 -0.00532 0.00122 -0.00411 2.49130 R9 2.55514 -0.00211 0.00107 -0.00459 -0.00353 2.55162 R10 2.48888 0.00027 -0.00078 0.00086 0.00010 2.48898 R11 2.53525 0.00254 0.00474 -0.00168 0.00305 2.53830 R12 2.72346 -0.00153 -0.00429 0.00273 -0.00157 2.72189 R13 2.52924 0.00153 -0.00530 0.00765 0.00235 2.53159 R14 2.52365 0.00032 0.00760 -0.00800 -0.00041 2.52325 R15 2.19116 -0.00137 -0.00078 0.00027 -0.00051 2.19065 R16 2.03500 0.00013 0.00073 -0.00101 -0.00028 2.03472 R17 2.03111 0.00082 0.00189 -0.00125 0.00065 2.03175 R18 2.92128 -0.00078 -0.00363 0.00465 0.00102 2.92230 R19 2.04402 0.00210 0.00297 -0.00225 0.00072 2.04474 R20 2.05248 0.00130 0.00286 -0.00073 0.00214 2.05462 R21 2.95691 0.00125 0.00195 -0.00366 -0.00171 2.95520 R22 2.77171 0.00479 0.00082 0.00217 0.00299 2.77470 R23 2.63180 0.00123 0.00103 0.00105 0.00214 2.63393 R24 2.62975 0.00343 -0.00010 0.00051 0.00036 2.63010 R25 2.61167 0.00034 0.00160 -0.00169 0.00000 2.61168 R26 2.03765 0.00101 0.00137 -0.00077 0.00060 2.03825 R27 2.63624 -0.00362 0.00279 -0.00803 -0.00521 2.63103 R28 2.61491 -0.00105 -0.01609 0.01722 0.00108 2.61599 R29 2.05092 0.00034 -0.00075 0.00128 0.00053 2.05145 R30 2.57943 0.00139 -0.00754 0.00989 0.00226 2.58169 R31 2.60426 0.00094 0.00649 -0.00635 0.00014 2.60440 R32 2.04331 -0.00341 -0.00078 -0.00092 -0.00170 2.04161 R33 2.64913 -0.00062 -0.01240 0.01317 0.00077 2.64990 R34 2.03445 0.00058 0.00066 0.00020 0.00086 2.03531 R35 2.77410 -0.00020 0.00029 -0.00057 -0.00028 2.77381 R36 2.64191 -0.00075 -0.00087 0.00006 -0.00081 2.64110 R37 2.64360 -0.00137 -0.00083 -0.00116 -0.00199 2.64162 R38 2.61101 0.00100 -0.00018 0.00179 0.00161 2.61263 R39 2.03850 0.00101 0.00257 -0.00132 0.00125 2.03975 R40 2.64243 -0.00111 -0.00035 -0.00124 -0.00159 2.64084 R41 2.03855 0.00071 0.00178 -0.00086 0.00092 2.03947 R42 2.64316 -0.00060 -0.00089 0.00008 -0.00080 2.64236 R43 2.69667 0.00104 0.00068 0.00087 0.00155 2.69822 R44 2.60865 0.00135 0.00098 0.00080 0.00178 2.61043 R45 2.03912 0.00056 0.00168 -0.00103 0.00064 2.03977 R46 2.03841 0.00076 0.00137 -0.00022 0.00115 2.03957 A1 1.55055 0.00118 -0.00065 0.00401 0.00335 1.55390 A2 1.92395 -0.00312 -0.01573 0.00738 -0.00835 1.91560 A3 1.79165 -0.00136 0.00042 -0.00852 -0.00809 1.78356 A4 1.78906 -0.00235 -0.00008 -0.00983 -0.00992 1.77914 A5 1.91597 0.00055 -0.00255 0.00668 0.00416 1.92013 A6 2.11212 -0.00136 -0.00464 -0.00143 -0.00601 2.10611 A7 2.24822 0.00079 0.00506 -0.00290 0.00224 2.25046 A8 1.95057 0.00219 0.00369 0.00115 0.00481 1.95538 A9 2.00505 0.00263 0.00092 0.01082 0.01175 2.01680 A10 2.15366 -0.00133 -0.00091 -0.00479 -0.00570 2.14797 A11 2.12441 -0.00130 0.00002 -0.00608 -0.00606 2.11835 A12 1.92292 0.00053 0.00125 0.00086 0.00209 1.92501 A13 2.22367 -0.00091 -0.00214 -0.00217 -0.00429 2.21938 A14 2.13655 0.00038 0.00093 0.00126 0.00220 2.13875 A15 1.92865 0.00088 0.00354 -0.00060 0.00292 1.93157 A16 1.88187 -0.00010 -0.00034 -0.00607 -0.00642 1.87545 A17 1.91533 -0.00022 0.00162 0.00062 0.00222 1.91755 A18 1.93457 -0.00111 -0.00423 0.00029 -0.00395 1.93062 A19 1.88644 0.00009 -0.00194 0.00529 0.00335 1.88979 A20 1.91718 0.00048 0.00143 0.00047 0.00191 1.91909 A21 1.82971 0.00463 0.00017 0.00063 0.00090 1.83061 A22 1.96107 -0.00401 -0.01310 0.00564 -0.00738 1.95368 A23 1.97078 -0.00564 -0.00531 -0.01019 -0.01546 1.95532 A24 1.92281 -0.00549 -0.00723 0.00696 -0.00021 1.92261 A25 1.94712 0.00000 0.01608 -0.01036 0.00564 1.95276 A26 1.83483 0.00995 0.00890 0.00730 0.01617 1.85099 A27 2.09159 -0.01207 -0.00170 -0.00647 -0.00810 2.08349 A28 2.12390 0.01437 -0.00707 0.01825 0.01127 2.13517 A29 2.06569 -0.00240 0.00706 -0.01098 -0.00379 2.06189 A30 2.06515 0.00226 0.00805 -0.00612 0.00214 2.06729 A31 2.13655 -0.00196 -0.00376 0.00447 0.00068 2.13722 A32 2.08036 -0.00026 -0.00520 0.00256 -0.00268 2.07768 A33 2.05902 0.00082 0.00558 -0.00405 0.00144 2.06047 A34 2.09294 -0.00085 -0.00040 -0.00163 -0.00212 2.09082 A35 2.13061 0.00001 -0.00567 0.00553 -0.00001 2.13060 A36 2.08398 -0.00055 -0.02155 0.02305 0.00151 2.08550 A37 2.05703 0.00027 0.01198 -0.01333 -0.00130 2.05573 A38 2.14134 0.00030 0.00893 -0.00941 -0.00044 2.14090 A39 2.05909 0.00268 0.04626 -0.04801 -0.00198 2.05712 A40 2.03935 0.00709 0.01530 -0.01200 0.00336 2.04271 A41 2.08680 -0.00512 0.01928 -0.02578 -0.00643 2.08038 A42 2.15684 -0.00206 -0.03551 0.03770 0.00206 2.15890 A43 2.23049 -0.00347 0.00061 -0.00681 -0.00619 2.22430 A44 2.04017 0.00381 0.00346 0.00053 0.00399 2.04416 A45 2.01252 -0.00034 -0.00413 0.00628 0.00215 2.01467 A46 1.97513 -0.00248 -0.00350 -0.00157 -0.00507 1.97006 A47 2.19029 0.00085 0.00052 -0.00075 -0.00023 2.19006 A48 2.11585 0.00164 0.00333 0.00232 0.00566 2.12150 A49 1.95460 -0.00090 -0.00367 0.00186 -0.00184 1.95276 A50 2.09468 0.00116 0.00394 -0.00093 0.00301 2.09768 A51 2.23388 -0.00026 -0.00032 -0.00082 -0.00114 2.23274 A52 1.99391 0.00001 0.00409 -0.00541 -0.00135 1.99256 A53 2.10149 -0.00029 -0.00623 0.00640 0.00017 2.10166 A54 2.18773 0.00028 0.00216 -0.00108 0.00109 2.18882 A55 2.11505 0.00144 0.00378 -0.00001 0.00376 2.11881 A56 2.08181 -0.00064 -0.00002 -0.00206 -0.00208 2.07974 A57 2.08632 -0.00080 -0.00376 0.00207 -0.00169 2.08464 A58 2.10158 0.00059 0.00253 -0.00146 0.00107 2.10265 A59 2.11039 -0.00065 -0.00392 0.00242 -0.00150 2.10889 A60 2.07121 0.00006 0.00138 -0.00095 0.00043 2.07163 A61 2.08590 0.00063 0.00246 -0.00118 0.00129 2.08719 A62 2.09766 0.00037 0.00211 -0.00052 0.00159 2.09924 A63 2.09962 -0.00100 -0.00458 0.00170 -0.00287 2.09675 A64 2.10456 -0.00150 -0.00582 0.00279 -0.00303 2.10153 A65 2.08944 0.00038 0.00179 -0.00048 0.00132 2.09076 A66 2.08918 0.00112 0.00403 -0.00232 0.00172 2.09089 A67 2.08347 0.00109 0.00422 -0.00194 0.00228 2.08575 A68 2.09938 -0.00109 -0.00488 0.00202 -0.00286 2.09652 A69 2.10034 -0.00000 0.00066 -0.00009 0.00058 2.10092 A70 2.10453 -0.00000 0.00036 -0.00028 0.00008 2.10461 A71 2.08376 -0.00075 -0.00495 0.00282 -0.00213 2.08162 A72 2.09489 0.00076 0.00459 -0.00254 0.00205 2.09695 A73 3.13051 0.00099 0.01054 -0.01186 -0.00132 3.12919 A74 3.14069 0.00005 0.00062 -0.00077 -0.00015 3.14054 D1 -0.00337 -0.00008 -0.00428 0.01531 0.01102 0.00765 D2 3.07204 0.00023 0.00223 0.01539 0.01760 3.08964 D3 0.00068 0.00003 0.00293 -0.01605 -0.01316 -0.01247 D4 3.13484 0.00005 -0.00222 -0.00092 -0.00313 3.13171 D5 -2.88418 0.00261 0.00708 -0.00236 0.00474 -2.87944 D6 -0.79597 -0.00329 -0.00837 0.00947 0.00109 -0.79488 D7 1.27581 0.00278 -0.00972 0.01576 0.00602 1.28183 D8 0.00534 -0.00014 -0.00266 0.00651 0.00385 0.00920 D9 3.13461 0.00012 0.00093 0.00270 0.00363 3.13824 D10 -0.01269 0.00010 0.00032 -0.00253 -0.00218 -0.01487 D11 3.13961 -0.00020 -0.00503 0.00253 -0.00247 3.13714 D12 -0.01181 -0.00006 -0.00330 0.00545 0.00212 -0.00969 D13 -3.03821 0.00003 0.01246 -0.01396 -0.00141 -3.03962 D14 0.00394 0.00014 0.00376 -0.00752 -0.00376 0.00018 D15 -3.12555 -0.00012 0.00024 -0.00378 -0.00354 -3.12909 D16 0.01619 0.00000 0.00194 -0.00174 0.00019 0.01639 D17 -3.13547 0.00027 0.00697 -0.00653 0.00042 -3.13505 D18 3.03102 -0.00028 -0.01646 0.01983 0.00342 3.03445 D19 -0.12064 -0.00000 -0.01143 0.01504 0.00365 -0.11699 D20 1.76674 -0.00065 -0.01940 0.01187 -0.00754 1.75921 D21 -0.35002 0.00025 -0.01613 0.01572 -0.00041 -0.35043 D22 -2.43779 -0.00014 -0.01857 0.01841 -0.00016 -2.43795 D23 -1.23559 -0.00049 0.00053 -0.01231 -0.01178 -1.24737 D24 2.93084 0.00041 0.00380 -0.00846 -0.00465 2.92619 D25 0.84307 0.00003 0.00135 -0.00577 -0.00441 0.83866 D26 0.00519 0.00012 0.00444 -0.00998 -0.00553 -0.00034 D27 -3.07339 -0.00015 -0.00166 -0.00993 -0.01160 -3.08499 D28 -0.00471 -0.00011 -0.00223 -0.00248 -0.00470 -0.00942 D29 -3.13542 -0.00015 -0.00486 0.00665 0.00177 -3.13365 D30 1.23865 -0.00038 -0.02967 0.05902 0.02937 1.26803 D31 -0.87496 0.00458 -0.01052 0.04824 0.03774 -0.83722 D32 -2.90591 -0.00428 -0.02680 0.04118 0.01435 -2.89156 D33 -2.95932 -0.00065 -0.03054 0.05123 0.02072 -2.93860 D34 1.21025 0.00431 -0.01139 0.04046 0.02908 1.23933 D35 -0.82070 -0.00456 -0.02767 0.03339 0.00569 -0.81501 D36 -0.85743 -0.00068 -0.03254 0.05533 0.02280 -0.83462 D37 -2.97104 0.00428 -0.01339 0.04456 0.03116 -2.93988 D38 1.28119 -0.00459 -0.02967 0.03749 0.00778 1.28897 D39 -0.18904 0.00283 0.11014 0.03054 0.14066 -0.04838 D40 3.02176 0.00452 0.13356 0.01720 0.15088 -3.11055 D41 1.84408 0.00259 0.09800 0.03926 0.13713 1.98121 D42 -1.22830 0.00428 0.12143 0.02593 0.14734 -1.08096 D43 -2.33908 0.00551 0.11853 0.03488 0.15337 -2.18572 D44 0.87172 0.00719 0.14195 0.02154 0.16358 1.03530 D45 0.09447 0.00140 0.00550 -0.01298 -0.00744 0.08703 D46 -3.04164 0.00137 0.01283 -0.01347 -0.00062 -3.04226 D47 -1.96102 -0.00073 -0.00221 0.00014 -0.00210 -1.96312 D48 1.18605 -0.00076 0.00512 -0.00035 0.00472 1.19077 D49 2.23828 -0.00018 -0.00786 -0.00711 -0.01495 2.22333 D50 -0.89784 -0.00020 -0.00053 -0.00760 -0.00813 -0.90597 D51 -3.09660 -0.00024 0.01389 -0.00929 0.00457 -3.09203 D52 -0.00662 0.00046 -0.00334 0.01122 0.00785 0.00123 D53 -0.02192 -0.00119 -0.00955 0.00475 -0.00461 -0.02652 D54 3.06806 -0.00049 -0.02678 0.02526 -0.00132 3.06673 D55 0.03081 0.00391 0.01534 0.00929 0.02472 0.05553 D56 -3.13158 -0.00124 -0.01180 0.00422 -0.00756 -3.13914 D57 -3.04257 0.00596 0.03890 -0.00400 0.03499 -3.00758 D58 0.07822 0.00080 0.01177 -0.00907 0.00271 0.08094 D59 3.11573 0.00118 0.00957 0.01110 0.02072 3.13645 D60 -0.06357 0.00047 -0.00272 0.00629 0.00366 -0.05991 D61 0.02405 0.00056 0.02620 -0.00881 0.01746 0.04151 D62 3.12793 -0.00015 0.01391 -0.01362 0.00040 3.12833 D63 -3.08303 -0.00022 -0.00301 -0.01480 -0.01773 -3.10076 D64 0.10119 -0.00057 0.01026 -0.02262 -0.01231 0.08888 D65 0.09699 0.00047 0.00934 -0.00985 -0.00046 0.09653 D66 -3.00198 0.00012 0.02261 -0.01767 0.00496 -2.99702 D67 -0.04126 -0.00076 -0.00629 0.00461 -0.00163 -0.04289 D68 3.05556 -0.00039 -0.02018 0.01278 -0.00734 3.04821 D69 3.07461 -0.00511 -0.03215 -0.00054 -0.03252 3.04209 D70 -0.04564 0.00004 -0.00412 0.00448 0.00030 -0.04534 D71 0.10202 -0.00037 -0.00562 0.00302 -0.00259 0.09943 D72 -3.11074 -0.00017 0.00116 0.00297 0.00413 -3.10661 D73 -3.04498 -0.00033 -0.01279 0.00350 -0.00930 -3.05428 D74 0.02544 -0.00014 -0.00601 0.00344 -0.00258 0.02286 D75 0.00214 0.00003 -0.00112 0.01440 0.01328 0.01541 D76 3.13222 0.00007 0.00162 0.00481 0.00641 3.13863 D77 -3.13129 0.00000 0.00449 -0.00223 0.00227 -3.12902 D78 -0.00120 0.00004 0.00723 -0.01182 -0.00459 -0.00580 D79 -3.06130 0.00003 0.00721 -0.01296 -0.00574 -3.06704 D80 0.08150 -0.00002 0.00581 -0.01127 -0.00546 0.07604 D81 0.09246 -0.00002 0.00427 -0.00274 0.00153 0.09399 D82 -3.04793 -0.00006 0.00287 -0.00105 0.00181 -3.04611 D83 -3.13865 -0.00004 -0.00025 0.00074 0.00049 -3.13817 D84 0.00810 0.00001 0.00158 -0.00082 0.00076 0.00886 D85 0.00173 0.00001 0.00115 -0.00096 0.00020 0.00193 D86 -3.13471 0.00005 0.00299 -0.00251 0.00048 -3.13423 D87 3.13941 0.00002 0.00008 -0.00104 -0.00096 3.13845 D88 -0.00043 0.00001 -0.00069 0.00016 -0.00053 -0.00096 D89 -0.00099 -0.00003 -0.00130 0.00062 -0.00068 -0.00167 D90 -3.14084 -0.00004 -0.00206 0.00182 -0.00025 -3.14109 D91 -0.00119 0.00001 -0.00020 0.00056 0.00036 -0.00083 D92 -3.14110 0.00002 0.00058 -0.00038 0.00020 -3.14090 D93 3.13536 -0.00003 -0.00202 0.00209 0.00008 3.13544 D94 -0.00455 -0.00002 -0.00123 0.00115 -0.00008 -0.00463 D95 -0.00008 -0.00002 -0.00062 0.00017 -0.00045 -0.00053 D96 3.14155 0.00001 0.00013 -0.00031 -0.00018 3.14137 D97 3.13982 -0.00003 -0.00140 0.00112 -0.00028 3.13954 D98 -0.00173 -0.00001 -0.00065 0.00063 -0.00001 -0.00174 D99 0.00081 0.00000 0.00048 -0.00051 -0.00003 0.00078 D100 3.14109 0.00002 0.00077 -0.00057 0.00019 3.14128 D101 -3.14083 -0.00002 -0.00028 -0.00002 -0.00029 -3.14112 D102 -0.00055 -0.00000 0.00001 -0.00009 -0.00008 -0.00063 D103 -0.00026 0.00002 0.00049 0.00010 0.00059 0.00033 D104 3.13958 0.00003 0.00125 -0.00110 0.00015 3.13973 D105 -3.14054 0.00000 0.00020 0.00017 0.00038 -3.14016 D106 -0.00070 0.00001 0.00097 -0.00103 -0.00006 -0.00077 Item Value Threshold Converged? Maximum Force 0.014375 0.000002 NO RMS Force 0.002375 0.000001 NO Maximum Displacement 0.615319 0.000006 NO RMS Displacement 0.101925 0.000004 NO Predicted change in Energy=-8.982846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.227688 5.340209 7.767334 2 9 0 -0.247180 7.321380 1.493876 3 9 0 3.066205 10.090721 4.781318 4 8 0 2.769899 5.876697 5.111121 5 1 0 1.826588 5.687255 5.075070 6 7 0 4.838877 6.316940 1.469862 7 7 0 4.841944 8.281081 2.593751 8 7 0 4.710346 7.241043 3.444749 9 7 0 1.928527 7.716553 8.768489 10 7 0 -0.158921 9.178270 15.913561 11 6 0 4.914557 7.671911 1.428237 12 6 0 4.698489 6.085472 2.760108 13 6 0 4.469253 7.465030 4.847016 14 6 0 2.973011 7.264712 5.182474 15 6 0 2.082353 8.039017 4.156448 16 6 0 1.268190 7.322866 3.280668 17 6 0 0.534268 8.023482 2.342301 18 6 0 0.531585 9.414939 2.294405 19 6 0 1.371076 10.127313 3.133523 20 6 0 2.137715 9.422800 4.018027 21 6 0 2.631602 7.804072 6.504768 22 6 0 2.253556 7.097265 7.625890 23 6 0 1.763964 5.504486 9.370076 24 6 0 1.660162 6.850641 9.748823 25 6 0 1.272783 7.332126 11.080236 26 6 0 1.073094 6.448457 12.144455 27 6 0 0.704480 6.922579 13.389748 28 6 0 0.532301 8.296025 13.581912 29 6 0 0.731088 9.189039 12.524468 30 6 0 1.098967 8.704046 11.284446 31 6 0 0.151401 8.790424 14.866127 32 1 0 5.037747 8.225628 0.513055 33 1 0 4.596384 5.129324 3.241064 34 1 0 1.224849 6.245143 3.281083 35 1 0 -0.171820 9.896798 1.622453 36 1 0 2.666748 8.877389 6.622949 37 1 0 1.587313 4.631067 9.975010 38 1 0 1.207712 5.385523 12.013594 39 1 0 0.551728 6.237436 14.209506 40 1 0 0.596531 10.248956 12.678002 41 1 0 1.253444 9.383905 10.460554 42 1 0 4.777858 8.477478 5.071739 43 1 0 5.048641 6.760513 5.438704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.028960 0.000000 3 F 5.673338 5.427250 0.000000 4 O 2.763563 4.926899 4.237282 0.000000 5 H 2.744013 4.449250 4.584043 0.962821 0.000000 6 N 6.886978 5.184347 5.324427 4.211087 4.740033 7 N 6.499925 5.294331 3.348656 4.051121 4.687990 8 N 5.334932 5.328173 3.551095 2.898891 3.658997 9 N 2.595924 7.603279 4.777920 4.179631 4.215422 10 N 9.315987 14.539021 11.625869 11.669236 11.558646 11 C 7.269130 5.174042 4.528819 4.624498 5.174341 12 C 5.633169 5.252661 4.774061 3.048000 3.710181 13 C 4.250616 5.788689 2.977770 2.341016 3.193144 14 C 3.307676 4.896794 2.855860 1.404611 1.952996 15 C 4.510342 3.609850 2.359643 2.461655 2.537729 16 C 4.998173 2.342856 3.625718 2.774363 2.491367 17 C 6.284792 1.350345 4.078355 4.156091 3.820481 18 C 7.030871 2.372827 3.614653 5.046097 4.827501 19 C 6.717318 3.630490 2.364324 4.892375 4.867362 20 C 5.543731 4.058944 1.375072 3.764221 3.894668 21 C 2.797829 5.799087 2.896191 2.382468 2.678246 22 C 1.762930 6.626122 4.208654 2.842615 2.945693 23 C 1.676547 8.329485 6.617106 4.391941 4.299349 24 C 2.555345 8.485499 6.095177 4.867069 4.819245 25 C 3.981821 9.706116 7.106517 6.323762 6.250945 26 C 4.660525 10.767541 8.453068 7.257675 7.150062 27 C 6.036191 11.940539 9.472061 8.596249 8.480508 28 C 6.739474 12.152289 9.332313 9.089241 8.991508 29 C 6.299494 11.230277 8.137701 8.371743 8.303984 30 C 4.995947 9.978934 6.934232 6.992557 6.941672 31 C 8.161361 13.458605 10.577818 10.512206 10.406763 32 H 8.297388 5.450700 5.058025 5.639399 6.129182 33 H 5.112956 5.596239 5.415652 2.718773 3.368477 34 H 4.685194 2.553285 4.519930 2.423215 1.972744 35 H 8.017462 2.579726 4.527785 6.081589 5.799522 36 H 3.743532 6.100781 2.241282 3.361609 3.644002 37 H 2.405576 9.084755 7.679152 5.158248 5.018186 38 H 4.367279 10.794846 8.826024 7.094069 6.972600 39 H 6.716803 12.786729 10.491003 9.371821 9.239366 40 H 7.132400 11.591687 8.275382 9.005435 8.951353 41 H 4.955205 9.322402 6.003283 6.573931 6.557221 42 H 4.859224 6.276040 2.369948 3.285957 4.061447 43 H 3.923972 6.627365 3.930966 2.465990 3.415514 6 7 8 9 10 6 N 0.000000 7 N 2.262960 0.000000 8 N 2.184186 1.350258 0.000000 9 N 7.981166 6.850845 6.025514 0.000000 10 N 15.549457 14.255909 13.525304 7.585915 0.000000 11 C 1.357721 1.317112 2.072118 7.924498 15.421864 12 C 1.318340 2.206570 1.343212 6.814232 14.358731 13 C 3.586071 2.425292 1.440364 4.679369 12.117078 14 C 4.261832 3.350732 2.457352 3.762261 11.341381 15 C 4.216838 3.180560 2.837186 4.625858 12.022932 16 C 4.128040 3.763210 3.447036 5.541409 12.847924 17 C 4.712016 4.322691 4.389445 6.582860 13.637930 18 C 5.369380 4.467040 4.848831 6.837377 13.638703 19 C 5.414089 3.968230 4.424719 6.154296 12.906236 20 C 4.841053 3.262659 3.421570 5.051923 12.117675 21 C 5.695077 4.517654 3.741910 2.372005 9.909633 22 C 6.722311 5.781314 4.851641 1.339662 8.878970 23 C 8.516370 7.943678 6.841512 2.298310 7.746700 24 C 8.884270 7.960210 7.014084 1.335245 6.836001 25 C 10.300821 9.255261 8.374114 2.433508 5.368338 26 C 11.320131 10.429702 9.462699 3.706344 4.814135 27 C 12.631062 11.641207 10.726201 4.846104 3.493312 28 C 13.006350 11.803090 11.015041 5.045224 2.587031 29 C 12.137842 10.786226 10.102994 4.208261 3.504023 30 C 10.770853 9.471904 8.754615 2.827252 4.820360 31 C 14.406613 13.148074 12.394855 6.441473 1.159241 32 H 2.144323 2.090624 3.109893 8.836209 16.281537 33 H 2.146250 3.226900 2.124578 6.660604 14.127953 34 H 4.043127 4.207237 3.628676 5.724669 13.042145 35 H 6.160012 5.356472 5.848875 7.760847 14.309165 36 H 6.150475 4.617520 4.117629 2.548696 9.715473 37 H 9.260258 8.854276 7.694778 3.330517 7.680676 38 H 11.190316 10.503587 9.441212 4.060047 5.609132 39 H 13.441894 12.550228 11.583666 5.804139 3.472366 40 H 12.612718 11.117022 10.546277 4.844747 3.490833 41 H 10.153528 8.716659 8.109472 2.469592 5.636696 42 H 4.200615 2.486585 2.044609 4.729022 11.933482 43 H 3.999058 3.232431 2.078752 4.662251 11.945161 11 12 13 14 15 11 C 0.000000 12 C 2.082632 0.000000 13 C 3.453860 2.512154 0.000000 14 C 4.246140 3.199334 1.546415 0.000000 15 C 3.949593 3.551094 2.550223 1.563825 0.000000 16 C 4.104793 3.683623 3.566576 2.554734 1.393817 17 C 4.488434 4.612069 4.697826 3.819657 2.384940 18 C 4.795710 5.354000 5.081654 4.350285 2.786620 19 C 4.636082 5.248580 4.429730 3.867671 2.431722 20 C 4.181325 4.390636 3.155338 2.590560 1.391791 21 C 5.567811 4.609564 2.498009 1.468309 2.423114 22 C 6.769198 5.538705 3.573052 2.552633 3.599060 23 C 8.814578 7.255388 5.623201 4.700660 5.805785 24 C 8.972052 7.658919 5.682972 4.769336 5.732812 25 C 10.321776 9.083729 7.006291 6.138316 7.006707 26 C 11.449498 10.066837 8.112948 7.262585 8.207115 27 C 12.702913 11.386049 9.351259 8.521892 9.402064 28 C 12.934663 11.804877 9.617097 8.807454 9.555527 29 C 11.955311 10.987044 8.711450 7.914173 8.554077 30 C 10.619270 9.616539 7.371193 6.543530 7.226179 31 C 14.300896 13.211680 10.990137 10.201099 10.908273 32 H 1.076725 3.121636 4.436769 5.195187 4.695050 33 H 3.138841 1.075157 2.837387 3.311237 3.952796 34 H 4.368369 3.516117 3.803476 2.776847 2.172455 35 H 5.555094 6.288113 6.152306 5.430616 3.867011 36 H 5.787128 5.181149 2.897881 2.183917 2.669833 37 H 9.662537 7.990589 6.529414 5.641334 6.761276 38 H 11.446312 9.914759 8.143822 7.301495 8.339111 39 H 13.581342 12.178154 10.223023 9.402405 10.327269 40 H 12.322488 11.511962 9.169109 8.410488 8.927955 41 H 9.895323 9.057861 6.747986 5.941887 6.499043 42 H 3.733997 3.327406 1.082030 2.177277 2.880235 43 H 4.114909 2.784451 1.087258 2.151304 3.475287 16 17 18 19 20 16 C 0.000000 17 C 1.382041 0.000000 18 C 2.427359 1.392284 0.000000 19 C 2.810189 2.398413 1.384320 0.000000 20 C 2.389456 2.708725 2.355969 1.366170 0.000000 21 C 3.533451 4.666163 4.973140 4.283884 3.008003 22 C 4.461255 5.632951 6.063129 5.490111 4.293973 23 C 6.374417 7.566182 8.177746 7.772997 6.643591 24 C 6.497204 7.582859 7.963520 7.387986 6.299689 25 C 7.799575 8.796299 9.059708 8.424546 7.415782 26 C 8.908949 9.942498 10.301298 9.737539 8.718886 27 C 10.132695 11.103470 11.373144 10.765910 9.804816 28 C 10.373245 11.242915 11.342830 10.640771 9.762934 29 C 9.445577 10.250551 10.234502 9.459376 8.625125 30 C 8.123839 8.985767 9.035936 8.278725 7.375395 31 C 11.731318 12.553127 12.592965 11.871347 11.046566 32 H 4.762796 4.865011 4.989305 4.891598 4.704066 33 H 3.986235 5.068008 5.982078 5.949292 5.008260 34 H 1.078594 2.126194 3.391424 3.887725 3.387317 35 H 3.383553 2.127452 1.085581 2.171865 3.361161 36 H 3.942505 4.858042 4.856354 3.926470 2.713479 37 H 7.222315 8.418766 9.109977 8.778464 7.664809 38 H 8.945443 10.047201 10.543053 10.068114 9.005199 39 H 11.005952 12.000868 12.331528 11.767748 10.794820 40 H 9.865243 10.572763 10.417240 9.576627 8.834758 41 H 7.469863 8.262808 8.198051 7.365587 6.503045 42 H 4.105951 5.065965 5.159773 4.252623 2.995714 43 H 4.389211 5.618039 6.110351 5.493058 4.192802 21 22 23 24 25 21 C 0.000000 22 C 1.378191 0.000000 23 C 3.775035 2.412226 0.000000 24 C 3.518042 2.218059 1.402269 0.000000 25 C 4.796252 3.598553 2.550721 1.467839 0.000000 26 C 6.006056 4.715069 3.010907 2.499091 1.397608 27 C 7.203734 5.970948 4.392182 3.764949 2.413409 28 C 7.398315 6.314582 5.200889 4.248974 2.781330 29 C 6.462730 5.539810 4.959129 3.746397 2.413994 30 C 5.099436 4.159309 3.787376 2.471475 1.397883 31 C 8.777051 7.727023 6.603357 5.676788 4.209169 32 H 6.470538 7.721227 9.826958 9.929656 11.253383 33 H 4.654719 5.346806 6.762259 7.344063 8.794958 34 H 3.847254 4.545514 6.157520 6.510590 7.874683 35 H 6.006303 7.054153 9.114018 8.869786 9.905255 36 H 1.080375 2.084577 4.442770 3.859017 4.919186 37 H 4.816750 3.470501 1.077038 2.232259 2.935332 38 H 6.182557 4.824500 2.704026 2.735045 2.159781 39 H 8.132848 6.854162 5.042501 4.637062 3.392727 40 H 6.944623 6.180835 5.900446 4.610850 3.393828 41 H 4.476989 3.776806 4.061978 2.662594 2.143403 42 H 2.667107 3.847178 6.033071 5.851644 7.049781 43 H 2.840349 3.565064 5.274694 5.483341 6.812542 26 27 28 29 30 26 C 0.000000 27 C 1.382542 0.000000 28 C 2.402550 1.397471 0.000000 29 C 2.787860 2.426161 1.398277 0.000000 30 C 2.414118 2.785954 2.401238 1.381379 0.000000 31 C 3.706997 2.444266 1.427839 2.445056 3.705912 32 H 12.416372 13.648603 13.823858 12.796466 11.478926 33 H 9.665612 11.016282 11.553264 10.844510 9.471355 34 H 8.867003 10.144694 10.525818 9.713419 8.373522 35 H 11.142414 12.168940 12.086643 10.962213 9.817926 36 H 6.239109 7.311727 7.302125 6.218669 4.921133 37 H 2.876425 4.206051 5.249259 5.292256 4.306073 38 H 1.079387 2.123579 3.374437 3.867156 3.399423 39 H 2.140278 1.079239 2.152217 3.403451 3.865179 40 H 3.867244 3.403383 2.152933 1.079399 2.140371 41 H 3.388938 3.865186 3.383255 2.137890 1.079292 42 H 8.238053 9.391453 9.512136 8.510337 7.223801 43 H 7.801887 9.061849 9.437529 8.645638 7.317783 31 32 33 34 35 31 C 0.000000 32 H 15.172543 0.000000 33 H 12.973189 4.150173 0.000000 34 H 11.909828 5.111017 3.551605 0.000000 35 H 13.293737 5.582398 6.934297 4.246919 0.000000 36 H 8.618848 6.586139 5.404501 4.491755 5.839659 37 H 6.579143 10.693688 7.392483 6.895309 10.029341 38 H 4.565752 12.449810 9.407764 8.774736 11.411858 39 H 2.666301 14.548885 11.742823 10.949137 13.128151 40 H 2.667086 13.107410 11.457105 10.233640 11.087810 41 H 4.579934 10.705853 9.022070 7.835653 8.966965 42 H 10.836609 4.573027 3.820267 4.562197 6.197690 43 H 10.815720 5.138940 2.773975 4.420670 7.187021 36 37 38 39 40 36 H 0.000000 37 H 5.516588 0.000000 38 H 6.586423 2.206610 0.000000 39 H 8.306535 4.645839 2.445016 0.000000 40 H 6.544514 6.312566 4.946510 4.294159 0.000000 41 H 4.120825 4.789227 4.289648 4.944423 2.469195 42 H 2.650088 7.001180 8.396158 10.313910 8.858717 43 H 3.399560 6.090435 7.737733 9.870299 9.186835 41 42 43 41 H 0.000000 42 H 6.502494 0.000000 43 H 6.819434 1.776501 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3358359 0.0583964 0.0558163 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.3677095847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.3324824544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.061405 -0.032505 0.021381 Rot= 0.999997 0.000607 -0.000331 -0.002504 Ang= 0.30 deg. B after Tr= 0.012071 -0.021447 0.012247 Rot= 1.000000 0.000700 -0.000463 -0.000474 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2057 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2817 1302. Error on total polarization charges = 0.00926 SCF Done: E(RPW6B95D3) = -1756.80243148 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000611474 -0.001511037 -0.001357487 2 9 0.000952938 0.001418671 0.001124701 3 9 -0.000123267 -0.002560869 0.000948853 4 8 0.002213396 -0.002080278 -0.001536994 5 1 -0.002092599 0.000293200 -0.000620071 6 7 -0.000828102 0.001578942 0.001753045 7 7 -0.000763789 -0.001828568 -0.001017303 8 7 0.000294104 -0.000516955 0.003684694 9 7 -0.000208149 -0.000480389 0.000177942 10 7 0.000246247 0.000200130 -0.000880043 11 6 0.001098344 0.000824724 -0.002591067 12 6 0.000598404 -0.000087737 -0.000827375 13 6 -0.000682407 0.000538260 -0.002014609 14 6 0.000716587 0.002766820 -0.000978585 15 6 0.000085070 -0.000658274 0.000895603 16 6 -0.000543301 0.000202064 0.000696298 17 6 -0.000934957 -0.001245303 -0.001047412 18 6 0.000126526 0.001626344 -0.000291761 19 6 -0.001208672 -0.004428402 -0.000718859 20 6 0.002255437 0.002311091 0.001514522 21 6 -0.000137842 0.001286558 0.000293079 22 6 0.000736647 0.001786961 0.000321955 23 6 0.000458097 0.000767437 0.002617331 24 6 -0.000784692 -0.000823415 -0.000697284 25 6 0.000165660 -0.000558340 -0.000345289 26 6 -0.000212845 0.001242945 0.000261639 27 6 0.000225246 0.000336725 -0.001034172 28 6 -0.000174212 0.001013745 0.000405605 29 6 0.000236465 -0.001432488 -0.000330510 30 6 -0.000060608 0.000160329 0.000305343 31 6 -0.000367204 -0.000694561 0.001412270 32 1 0.000067386 0.000185970 -0.000467979 33 1 -0.000374670 -0.000592490 0.000384056 34 1 0.000198178 -0.000308980 -0.000693998 35 1 -0.000071955 0.000113520 -0.000050190 36 1 -0.000155478 0.000710019 -0.000333989 37 1 -0.000097294 0.000027161 0.000461333 38 1 0.000174324 -0.000559117 -0.000249212 39 1 -0.000103665 -0.000033477 0.000478499 40 1 -0.000104928 0.000325554 0.000300622 41 1 0.000169053 -0.000112843 -0.000465879 42 1 -0.000151073 0.001231267 0.000022324 43 1 -0.000224925 -0.000434914 0.000490352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428402 RMS 0.001096993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005570680 RMS 0.000957016 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.00D-04 DEPred=-8.98D-04 R= 1.12D-01 Trust test= 1.12D-01 RLast= 2.32D-01 DXMaxT set to 2.05D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00904 0.01180 0.01204 0.01209 Eigenvalues --- 0.01443 0.01517 0.01622 0.01640 0.01694 Eigenvalues --- 0.01716 0.01805 0.01842 0.01873 0.01994 Eigenvalues --- 0.02092 0.02122 0.02125 0.02142 0.02184 Eigenvalues --- 0.02192 0.02224 0.02225 0.02227 0.02255 Eigenvalues --- 0.02256 0.02259 0.02267 0.02279 0.02288 Eigenvalues --- 0.02348 0.02357 0.02498 0.02504 0.02552 Eigenvalues --- 0.02588 0.03170 0.04564 0.05504 0.06891 Eigenvalues --- 0.06996 0.07554 0.09247 0.11095 0.12645 Eigenvalues --- 0.15987 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16013 0.16125 Eigenvalues --- 0.16348 0.17154 0.19326 0.22004 0.22069 Eigenvalues --- 0.22197 0.22988 0.23464 0.23547 0.23706 Eigenvalues --- 0.23828 0.24103 0.24537 0.24886 0.24959 Eigenvalues --- 0.24968 0.24996 0.24998 0.24999 0.25342 Eigenvalues --- 0.26577 0.27451 0.28108 0.28424 0.34661 Eigenvalues --- 0.34891 0.35444 0.35495 0.35583 0.35791 Eigenvalues --- 0.35873 0.35891 0.35948 0.35957 0.36023 Eigenvalues --- 0.36273 0.36307 0.36340 0.36770 0.39963 Eigenvalues --- 0.40273 0.41295 0.42141 0.42813 0.42945 Eigenvalues --- 0.44051 0.44724 0.45455 0.46082 0.46285 Eigenvalues --- 0.46928 0.47276 0.47323 0.47683 0.48826 Eigenvalues --- 0.48883 0.50775 0.52168 0.52414 0.52718 Eigenvalues --- 0.54206 0.54327 0.54480 0.56246 0.57651 Eigenvalues --- 0.60153 0.63724 1.28835 RFO step: Lambda=-2.62779026D-04 EMin= 2.60330107D-03 Quartic linear search produced a step of -0.46016. Iteration 1 RMS(Cart)= 0.05084339 RMS(Int)= 0.00076238 Iteration 2 RMS(Cart)= 0.00169076 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33145 0.00177 0.00624 -0.00137 0.00487 3.33633 R2 3.16821 0.00218 0.01077 -0.00427 0.00650 3.17471 R3 2.55178 -0.00200 -0.00629 0.00264 -0.00365 2.54813 R4 2.59851 -0.00080 -0.01106 0.00760 -0.00346 2.59505 R5 1.81947 0.00202 0.00220 0.00067 0.00286 1.82233 R6 2.65433 0.00186 0.00584 -0.00258 0.00326 2.65759 R7 2.56572 -0.00058 0.00012 -0.00078 -0.00065 2.56507 R8 2.49130 0.00024 -0.00133 0.00043 -0.00090 2.49040 R9 2.55162 0.00127 0.00227 -0.00096 0.00130 2.55292 R10 2.48898 0.00031 -0.00052 0.00063 0.00012 2.48910 R11 2.53830 0.00009 0.00147 -0.00047 0.00100 2.53930 R12 2.72189 -0.00081 -0.00188 0.00010 -0.00178 2.72012 R13 2.53159 0.00000 -0.00429 0.00334 -0.00095 2.53065 R14 2.52325 -0.00002 0.00479 -0.00347 0.00132 2.52456 R15 2.19065 -0.00079 -0.00024 -0.00021 -0.00044 2.19020 R16 2.03472 0.00050 0.00057 0.00022 0.00079 2.03550 R17 2.03175 0.00073 0.00085 0.00047 0.00132 2.03307 R18 2.92230 -0.00069 -0.00267 0.00085 -0.00182 2.92048 R19 2.04474 0.00111 0.00147 0.00060 0.00207 2.04681 R20 2.05462 0.00043 0.00075 0.00040 0.00115 2.05576 R21 2.95520 -0.00373 0.00197 -0.00830 -0.00634 2.94887 R22 2.77470 0.00196 -0.00088 0.00371 0.00283 2.77753 R23 2.63393 0.00061 -0.00036 0.00120 0.00088 2.63481 R24 2.63010 -0.00311 -0.00023 -0.00296 -0.00321 2.62689 R25 2.61168 0.00058 0.00097 -0.00000 0.00103 2.61270 R26 2.03825 0.00030 0.00055 0.00011 0.00067 2.03891 R27 2.63103 0.00006 0.00409 -0.00351 0.00060 2.63163 R28 2.61599 -0.00122 -0.01024 0.00618 -0.00409 2.61189 R29 2.05145 0.00013 -0.00070 0.00074 0.00004 2.05149 R30 2.58169 -0.00060 -0.00560 0.00364 -0.00202 2.57967 R31 2.60440 0.00139 0.00387 -0.00130 0.00256 2.60697 R32 2.04161 0.00066 0.00031 0.00035 0.00066 2.04227 R33 2.64990 -0.00112 -0.00786 0.00447 -0.00339 2.64651 R34 2.03531 0.00025 0.00001 0.00046 0.00047 2.03577 R35 2.77381 -0.00021 0.00030 -0.00054 -0.00024 2.77358 R36 2.64110 -0.00043 -0.00015 -0.00047 -0.00062 2.64047 R37 2.64162 -0.00019 0.00041 -0.00079 -0.00037 2.64124 R38 2.61263 -0.00003 -0.00085 0.00080 -0.00005 2.61257 R39 2.03975 0.00060 0.00098 0.00031 0.00129 2.04104 R40 2.64084 -0.00023 0.00052 -0.00085 -0.00033 2.64050 R41 2.03947 0.00040 0.00065 0.00022 0.00087 2.04034 R42 2.64236 -0.00020 -0.00017 -0.00021 -0.00038 2.64198 R43 2.69822 0.00034 -0.00030 0.00084 0.00054 2.69877 R44 2.61043 0.00026 -0.00022 0.00070 0.00048 2.61090 R45 2.03977 0.00038 0.00072 0.00010 0.00082 2.04058 R46 2.03957 0.00031 0.00030 0.00038 0.00068 2.04025 A1 1.55390 0.00011 -0.00193 0.00243 0.00048 1.55437 A2 1.91560 -0.00123 -0.00568 -0.00102 -0.00670 1.90889 A3 1.78356 0.00181 0.00398 -0.00068 0.00330 1.78686 A4 1.77914 0.00190 0.00452 -0.00061 0.00389 1.78303 A5 1.92013 -0.00141 -0.00346 0.00044 -0.00300 1.91713 A6 2.10611 0.00127 -0.00005 0.00124 0.00124 2.10735 A7 2.25046 0.00013 0.00203 -0.00114 0.00095 2.25141 A8 1.95538 0.00098 0.00002 0.00241 0.00242 1.95780 A9 2.01680 -0.00214 -0.00485 0.00069 -0.00417 2.01263 A10 2.14797 0.00099 0.00207 -0.00028 0.00178 2.14975 A11 2.11835 0.00116 0.00280 -0.00034 0.00245 2.12080 A12 1.92501 -0.00016 -0.00021 0.00018 -0.00004 1.92497 A13 2.21938 0.00017 0.00068 -0.00069 -0.00001 2.21937 A14 2.13875 -0.00001 -0.00045 0.00054 0.00009 2.13884 A15 1.93157 0.00019 0.00080 0.00006 0.00086 1.93243 A16 1.87545 0.00034 0.00275 0.00021 0.00296 1.87841 A17 1.91755 -0.00013 -0.00004 -0.00137 -0.00142 1.91613 A18 1.93062 -0.00017 -0.00075 0.00017 -0.00057 1.93005 A19 1.88979 -0.00051 -0.00272 -0.00097 -0.00369 1.88611 A20 1.91909 0.00029 -0.00002 0.00192 0.00191 1.92100 A21 1.83061 -0.00042 -0.00031 0.00161 0.00135 1.83196 A22 1.95368 -0.00012 -0.00453 0.00138 -0.00314 1.95055 A23 1.95532 0.00186 0.00390 0.00465 0.00857 1.96390 A24 1.92261 0.00028 -0.00428 -0.00024 -0.00452 1.91809 A25 1.95276 -0.00016 0.00714 -0.00512 0.00201 1.95477 A26 1.85099 -0.00139 -0.00205 -0.00234 -0.00441 1.84658 A27 2.08349 0.00417 0.00270 0.00454 0.00725 2.09074 A28 2.13517 -0.00557 -0.00946 -0.00196 -0.01141 2.12376 A29 2.06189 0.00140 0.00602 -0.00231 0.00377 2.06566 A30 2.06729 -0.00077 0.00389 -0.00371 0.00031 2.06760 A31 2.13722 0.00078 -0.00259 0.00353 0.00092 2.13814 A32 2.07768 -0.00002 -0.00192 0.00026 -0.00168 2.07600 A33 2.06047 0.00070 0.00272 -0.00058 0.00209 2.06255 A34 2.09082 -0.00043 0.00073 -0.00189 -0.00120 2.08962 A35 2.13060 -0.00026 -0.00343 0.00238 -0.00096 2.12964 A36 2.08550 -0.00093 -0.01375 0.00810 -0.00565 2.07985 A37 2.05573 0.00053 0.00785 -0.00467 0.00320 2.05893 A38 2.14090 0.00040 0.00561 -0.00336 0.00227 2.14317 A39 2.05712 0.00195 0.02892 -0.01694 0.01185 2.06896 A40 2.04271 -0.00265 0.00772 -0.00957 -0.00181 2.04090 A41 2.08038 0.00403 0.01463 -0.00349 0.01118 2.09156 A42 2.15890 -0.00137 -0.02245 0.01310 -0.00942 2.14948 A43 2.22430 0.00282 0.00322 0.00281 0.00603 2.23032 A44 2.04416 -0.00176 0.00026 -0.00354 -0.00328 2.04088 A45 2.01467 -0.00106 -0.00349 0.00072 -0.00277 2.01190 A46 1.97006 -0.00109 0.00022 -0.00294 -0.00273 1.96733 A47 2.19006 0.00191 0.00042 0.00335 0.00377 2.19383 A48 2.12150 -0.00080 -0.00059 -0.00024 -0.00083 2.12067 A49 1.95276 -0.00049 -0.00138 -0.00030 -0.00169 1.95107 A50 2.09768 0.00065 0.00100 0.00145 0.00246 2.10014 A51 2.23274 -0.00016 0.00033 -0.00114 -0.00080 2.23194 A52 1.99256 0.00050 0.00310 -0.00149 0.00160 1.99416 A53 2.10166 -0.00040 -0.00385 0.00205 -0.00180 2.09986 A54 2.18882 -0.00010 0.00081 -0.00051 0.00030 2.18912 A55 2.11881 0.00038 0.00056 0.00094 0.00149 2.12030 A56 2.07974 -0.00004 0.00094 -0.00103 -0.00008 2.07965 A57 2.08464 -0.00034 -0.00150 0.00009 -0.00141 2.08323 A58 2.10265 0.00029 0.00104 -0.00003 0.00101 2.10366 A59 2.10889 -0.00035 -0.00168 0.00007 -0.00161 2.10728 A60 2.07163 0.00006 0.00064 -0.00004 0.00059 2.07223 A61 2.08719 0.00034 0.00090 0.00021 0.00111 2.08829 A62 2.09924 0.00012 0.00055 0.00041 0.00096 2.10020 A63 2.09675 -0.00046 -0.00145 -0.00062 -0.00207 2.09468 A64 2.10153 -0.00072 -0.00213 -0.00041 -0.00255 2.09899 A65 2.09076 0.00002 0.00048 -0.00007 0.00041 2.09117 A66 2.09089 0.00070 0.00165 0.00048 0.00213 2.09303 A67 2.08575 0.00051 0.00150 0.00041 0.00191 2.08766 A68 2.09652 -0.00052 -0.00164 -0.00063 -0.00227 2.09424 A69 2.10092 0.00001 0.00014 0.00023 0.00036 2.10128 A70 2.10461 -0.00007 0.00018 -0.00026 -0.00008 2.10454 A71 2.08162 -0.00038 -0.00202 -0.00007 -0.00209 2.07953 A72 2.09695 0.00044 0.00184 0.00033 0.00217 2.09911 A73 3.12919 0.00108 0.00699 0.02477 0.03176 3.16095 A74 3.14054 0.00005 0.00044 0.00110 0.00154 3.14209 D1 0.00765 -0.00052 -0.00766 -0.00714 -0.01480 -0.00715 D2 3.08964 -0.00039 -0.00675 -0.00378 -0.01054 3.07911 D3 -0.01247 0.00055 0.00783 0.00769 0.01553 0.00306 D4 3.13171 0.00016 0.00010 0.00424 0.00434 3.13605 D5 -2.87944 0.00052 0.00211 0.01245 0.01457 -2.86487 D6 -0.79488 0.00053 -0.00557 0.01389 0.00831 -0.78657 D7 1.28183 -0.00006 -0.00866 0.01503 0.00637 1.28820 D8 0.00920 -0.00045 -0.00338 -0.00557 -0.00896 0.00024 D9 3.13824 -0.00003 -0.00111 0.00117 0.00007 3.13831 D10 -0.01487 0.00027 0.00120 0.00349 0.00469 -0.01018 D11 3.13714 -0.00007 -0.00191 -0.00075 -0.00264 3.13449 D12 -0.00969 -0.00021 -0.00297 -0.00261 -0.00559 -0.01528 D13 -3.03962 -0.00008 0.00819 -0.00717 0.00106 -3.03856 D14 0.00018 0.00042 0.00400 0.00515 0.00916 0.00934 D15 -3.12909 0.00001 0.00178 -0.00147 0.00031 -3.12878 D16 0.01639 -0.00007 0.00108 -0.00064 0.00046 0.01684 D17 -3.13505 0.00025 0.00403 0.00336 0.00739 -3.12766 D18 3.03445 -0.00013 -0.01154 0.00462 -0.00692 3.02753 D19 -0.11699 0.00019 -0.00860 0.00861 0.00002 -0.11697 D20 1.75921 0.00019 -0.00828 0.00748 -0.00080 1.75841 D21 -0.35043 0.00007 -0.00958 0.00709 -0.00247 -0.35290 D22 -2.43795 -0.00041 -0.01117 0.00544 -0.00573 -2.44368 D23 -1.24737 0.00043 0.00574 0.00180 0.00753 -1.23983 D24 2.92619 0.00031 0.00444 0.00142 0.00586 2.93204 D25 0.83866 -0.00016 0.00285 -0.00024 0.00260 0.84126 D26 -0.00034 0.00033 0.00524 0.00449 0.00971 0.00937 D27 -3.08499 0.00010 0.00433 0.00114 0.00547 -3.07952 D28 -0.00942 0.00009 0.00081 0.00150 0.00230 -0.00712 D29 -3.13365 -0.00014 -0.00376 -0.00113 -0.00490 -3.13855 D30 1.26803 -0.00134 -0.03148 -0.04414 -0.07562 1.19241 D31 -0.83722 -0.00109 -0.02373 -0.04660 -0.07032 -0.90754 D32 -2.89156 0.00057 -0.02283 -0.04033 -0.06317 -2.95473 D33 -2.93860 -0.00090 -0.02803 -0.04373 -0.07175 -3.01035 D34 1.23933 -0.00065 -0.02028 -0.04618 -0.06645 1.17288 D35 -0.81501 0.00101 -0.01938 -0.03992 -0.05930 -0.87431 D36 -0.83462 -0.00096 -0.03020 -0.04188 -0.07208 -0.90670 D37 -2.93988 -0.00071 -0.02245 -0.04434 -0.06678 -3.00665 D38 1.28897 0.00094 -0.02155 -0.03807 -0.05963 1.22934 D39 -0.04838 0.00035 0.00197 0.00244 0.00440 -0.04399 D40 -3.11055 0.00030 0.01145 -0.00157 0.00991 -3.10065 D41 1.98121 -0.00008 -0.00375 0.00513 0.00135 1.98256 D42 -1.08096 -0.00012 0.00573 0.00112 0.00686 -1.07410 D43 -2.18572 -0.00095 0.00120 -0.00257 -0.00139 -2.18710 D44 1.03530 -0.00100 0.01069 -0.00659 0.00413 1.03942 D45 0.08703 0.00030 0.00676 0.00079 0.00754 0.09457 D46 -3.04226 0.00032 0.00805 0.00168 0.00972 -3.03254 D47 -1.96312 -0.00030 -0.00037 -0.00093 -0.00129 -1.96441 D48 1.19077 -0.00027 0.00093 -0.00004 0.00090 1.19166 D49 2.22333 0.00033 0.00212 0.00373 0.00585 2.22918 D50 -0.90597 0.00036 0.00342 0.00462 0.00804 -0.89793 D51 -3.09203 0.00028 0.00631 -0.00112 0.00518 -3.08685 D52 0.00123 -0.00009 -0.00564 0.00086 -0.00480 -0.00357 D53 -0.02652 0.00000 -0.00366 0.00273 -0.00085 -0.02738 D54 3.06673 -0.00037 -0.01561 0.00470 -0.01083 3.05591 D55 0.05553 -0.00030 -0.00209 -0.00122 -0.00330 0.05223 D56 -3.13914 0.00010 -0.00367 -0.00038 -0.00403 3.14002 D57 -3.00758 -0.00047 0.00746 -0.00548 0.00197 -3.00561 D58 0.08094 -0.00007 0.00588 -0.00464 0.00124 0.08218 D59 3.13645 -0.00005 -0.00374 0.00494 0.00124 3.13770 D60 -0.05991 0.00001 -0.00333 0.00296 -0.00031 -0.06022 D61 0.04151 0.00028 0.00783 0.00293 0.01079 0.05230 D62 3.12833 0.00034 0.00824 0.00096 0.00923 3.13756 D63 -3.10076 -0.00002 0.00634 -0.00773 -0.00134 -3.10210 D64 0.08888 0.00006 0.01188 -0.00931 0.00259 0.09147 D65 0.09653 -0.00012 0.00587 -0.00577 0.00014 0.09667 D66 -2.99702 -0.00004 0.01141 -0.00735 0.00407 -2.99295 D67 -0.04289 0.00006 -0.00306 0.00353 0.00047 -0.04241 D68 3.04821 -0.00002 -0.00884 0.00517 -0.00365 3.04457 D69 3.04209 0.00025 -0.00451 0.00224 -0.00226 3.03984 D70 -0.04534 0.00004 -0.00264 0.00154 -0.00111 -0.04645 D71 0.09943 -0.00010 -0.00221 -0.00096 -0.00317 0.09626 D72 -3.10661 0.00005 -0.00120 0.00260 0.00140 -3.10521 D73 -3.05428 -0.00012 -0.00346 -0.00186 -0.00533 -3.05961 D74 0.02286 0.00002 -0.00245 0.00170 -0.00075 0.02211 D75 0.01541 -0.00049 -0.00679 -0.00707 -0.01385 0.00156 D76 3.13863 -0.00026 -0.00197 -0.00426 -0.00624 3.13239 D77 -3.12902 -0.00007 0.00167 -0.00328 -0.00160 -3.13062 D78 -0.00580 0.00017 0.00649 -0.00048 0.00600 0.00021 D79 -3.06704 0.00012 0.00701 -0.00262 0.00440 -3.06265 D80 0.07604 0.00008 0.00603 -0.00282 0.00321 0.07925 D81 0.09399 -0.00014 0.00188 -0.00555 -0.00367 0.09032 D82 -3.04611 -0.00018 0.00090 -0.00576 -0.00486 -3.05097 D83 -3.13817 -0.00001 -0.00037 -0.00004 -0.00042 -3.13858 D84 0.00886 0.00001 0.00061 -0.00026 0.00035 0.00921 D85 0.00193 0.00002 0.00061 0.00017 0.00077 0.00270 D86 -3.13423 0.00004 0.00159 -0.00005 0.00154 -3.13269 D87 3.13845 0.00002 0.00049 -0.00006 0.00042 3.13888 D88 -0.00096 0.00000 -0.00017 0.00016 -0.00002 -0.00098 D89 -0.00167 -0.00002 -0.00047 -0.00027 -0.00074 -0.00242 D90 -3.14109 -0.00003 -0.00113 -0.00004 -0.00118 3.14092 D91 -0.00083 -0.00001 -0.00029 0.00006 -0.00022 -0.00106 D92 -3.14090 0.00001 0.00026 -0.00003 0.00023 -3.14067 D93 3.13544 -0.00003 -0.00126 0.00028 -0.00098 3.13445 D94 -0.00463 -0.00001 -0.00071 0.00018 -0.00053 -0.00516 D95 -0.00053 -0.00001 -0.00017 -0.00020 -0.00037 -0.00090 D96 3.14137 0.00000 0.00016 -0.00007 0.00009 3.14147 D97 3.13954 -0.00002 -0.00072 -0.00010 -0.00082 3.13872 D98 -0.00174 -0.00001 -0.00038 0.00003 -0.00036 -0.00210 D99 0.00078 0.00001 0.00030 0.00010 0.00040 0.00118 D100 3.14128 0.00002 0.00038 0.00014 0.00052 -3.14139 D101 -3.14112 0.00000 -0.00003 -0.00003 -0.00006 -3.14118 D102 -0.00063 0.00000 0.00004 0.00001 0.00005 -0.00057 D103 0.00033 0.00000 0.00002 0.00013 0.00016 0.00049 D104 3.13973 0.00002 0.00069 -0.00009 0.00059 3.14032 D105 -3.14016 -0.00000 -0.00005 0.00010 0.00005 -3.14012 D106 -0.00077 0.00001 0.00062 -0.00013 0.00048 -0.00028 Item Value Threshold Converged? Maximum Force 0.005571 0.000002 NO RMS Force 0.000957 0.000001 NO Maximum Displacement 0.302657 0.000006 NO RMS Displacement 0.050900 0.000004 NO Predicted change in Energy=-4.056222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.239668 5.336967 7.761124 2 9 0 -0.251673 7.386717 1.477034 3 9 0 3.051174 10.100800 4.822204 4 8 0 2.779634 5.898759 5.073366 5 1 0 1.836195 5.705290 5.024017 6 7 0 4.877638 6.205556 1.524575 7 7 0 4.824172 8.222095 2.542982 8 7 0 4.717068 7.225862 3.449132 9 7 0 1.911645 7.709154 8.762028 10 7 0 -0.160820 9.194923 15.900849 11 6 0 4.924321 7.557308 1.410295 12 6 0 4.738401 6.036521 2.824115 13 6 0 4.457431 7.516374 4.834820 14 6 0 2.966187 7.289241 5.171006 15 6 0 2.069016 8.065818 4.157552 16 6 0 1.259460 7.361104 3.267599 17 6 0 0.525747 8.074365 2.337836 18 6 0 0.519141 9.466732 2.313215 19 6 0 1.355386 10.159520 3.168253 20 6 0 2.124577 9.450235 4.045045 21 6 0 2.615230 7.812514 6.498919 22 6 0 2.246862 7.096752 7.619249 23 6 0 1.792630 5.496397 9.372674 24 6 0 1.661454 6.840012 9.745257 25 6 0 1.273223 7.319624 11.076959 26 6 0 1.096642 6.438647 12.147046 27 6 0 0.727225 6.911595 13.392517 28 6 0 0.530551 8.282068 13.581079 29 6 0 0.706950 9.172108 12.517437 30 6 0 1.075897 8.688805 11.276791 31 6 0 0.148756 8.774439 14.866126 32 1 0 5.038256 8.065469 0.467414 33 1 0 4.653379 5.103308 3.352653 34 1 0 1.225560 6.282952 3.243776 35 1 0 -0.185047 9.960896 1.651055 36 1 0 2.632115 8.886054 6.622179 37 1 0 1.635055 4.622439 9.982519 38 1 0 1.251215 5.377315 12.019621 39 1 0 0.592484 6.228074 14.217379 40 1 0 0.553973 10.230374 12.668117 41 1 0 1.213882 9.366510 10.447742 42 1 0 4.734598 8.548503 5.011036 43 1 0 5.049744 6.857809 5.466409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063855 0.000000 3 F 5.655961 5.428186 0.000000 4 O 2.798431 4.933197 4.218289 0.000000 5 H 2.791095 4.446062 4.564801 0.964335 0.000000 6 N 6.826996 5.263766 5.420632 4.133965 4.663339 7 N 6.498663 5.253408 3.444982 3.997607 4.627941 8 N 5.319653 5.348217 3.595246 2.855344 3.618263 9 N 2.595511 7.606251 4.747706 4.199663 4.241921 10 N 9.322086 14.536997 11.570389 11.693817 11.596167 11 C 7.243639 5.179234 4.649640 4.557253 5.101517 12 C 5.577374 5.342143 4.832955 2.985779 3.656785 13 C 4.269841 5.785084 2.942274 2.342773 3.191661 14 C 3.323840 4.899954 2.834387 1.406334 1.951253 15 C 4.523437 3.609980 2.355323 2.457608 2.525284 16 C 5.024908 2.343139 3.623944 2.776720 2.481802 17 C 6.312126 1.348414 4.081214 4.158893 3.813838 18 C 7.049460 2.370615 3.620533 5.045660 4.819909 19 C 6.718143 3.623713 2.369536 4.879756 4.849248 20 C 5.544498 4.061939 1.373242 3.754933 3.881515 21 C 2.804022 5.798255 2.870135 2.392005 2.687494 22 C 1.765509 6.637285 4.182664 2.863661 2.973221 23 C 1.679986 8.372192 6.594789 4.429460 4.353889 24 C 2.555436 8.504260 6.066342 4.895186 4.858831 25 C 3.982425 9.720513 7.072342 6.350690 6.289764 26 C 4.664388 10.796571 8.419316 7.291151 7.198771 27 C 6.039827 11.965062 9.435149 8.628238 8.527413 28 C 6.742890 12.162295 9.294042 9.117001 9.031490 29 C 6.299209 11.224841 8.097806 8.391961 8.333388 30 C 4.994906 9.974624 6.896169 7.012101 6.969692 31 C 8.165119 13.466770 10.538674 10.539886 10.446734 32 H 8.274964 5.428018 5.201467 5.568734 6.048658 33 H 5.031423 5.726381 5.449914 2.665430 3.330521 34 H 4.725436 2.553799 4.516665 2.431080 1.968712 35 H 8.036972 2.580915 4.533088 6.082968 5.794176 36 H 3.747963 6.085783 2.211590 3.368161 3.647584 37 H 2.410540 9.140254 7.658113 5.199888 5.079348 38 H 4.371894 10.837089 8.795111 7.131509 7.027677 39 H 6.722389 12.820742 10.455261 9.407712 9.291826 40 H 7.132010 11.574791 8.234753 9.022011 8.975118 41 H 4.950491 9.302744 5.963347 6.584891 6.573325 42 H 4.909341 6.221078 2.297650 3.293466 4.060144 43 H 3.933853 6.655815 3.863454 2.495528 3.442515 6 7 8 9 10 6 N 0.000000 7 N 2.259743 0.000000 8 N 2.184200 1.350947 0.000000 9 N 7.964838 6.886396 6.027506 0.000000 10 N 15.524163 14.290876 13.517257 7.580592 0.000000 11 C 1.357377 1.317176 2.075974 7.946524 15.443982 12 C 1.317863 2.205249 1.343739 6.785799 14.317082 13 C 3.585044 2.425914 1.439423 4.684139 12.107963 14 C 4.257286 3.350945 2.456512 3.766142 11.337518 15 C 4.275687 3.197208 2.866978 4.620949 12.006334 16 C 4.179071 3.738120 3.465010 5.543937 12.844419 17 C 4.805497 4.305853 4.418383 6.582123 13.626531 18 C 5.500338 4.487227 4.892279 6.827543 13.607351 19 C 5.544526 4.022071 4.470587 6.132213 12.858784 20 C 4.945711 3.324505 3.467558 5.032557 12.076767 21 C 5.696042 4.549353 3.750077 2.372210 9.900192 22 C 6.697780 5.803223 4.848552 1.339161 8.876044 23 C 8.462436 7.953889 6.828743 2.298554 7.753202 24 C 8.850196 7.986594 7.009054 1.335942 6.837954 25 C 10.270394 9.287220 8.369743 2.432740 5.370581 26 C 11.277728 10.455295 9.454147 3.706314 4.823827 27 C 12.592556 11.671109 10.718605 4.845655 3.506272 28 C 12.983387 11.843916 11.013575 5.045681 2.587012 29 C 12.125926 10.832533 10.104606 4.206497 3.492996 30 C 10.757578 9.515608 8.756173 2.825283 4.813266 31 C 14.386051 13.191833 12.394164 6.442253 1.159006 32 H 2.145382 2.092450 3.114281 8.871487 16.324735 33 H 2.146418 3.226695 2.125699 6.600673 14.049023 34 H 4.037241 4.147456 3.622413 5.740721 13.061513 35 H 6.304710 5.376917 5.894424 7.748058 14.270386 36 H 6.181667 4.678226 4.143850 2.546198 9.694823 37 H 9.195511 8.858594 7.678656 3.330753 7.691516 38 H 11.134761 10.519765 9.427754 4.060240 5.624225 39 H 13.396653 12.576758 11.574235 5.804708 3.493384 40 H 12.612365 11.170771 10.552162 4.843279 3.468954 41 H 10.150746 8.765221 8.113891 2.464819 5.626333 42 H 4.203007 2.491155 2.046761 4.769016 11.957048 43 H 3.999139 3.233973 2.077389 4.629639 11.894940 11 12 13 14 15 11 C 0.000000 12 C 2.084765 0.000000 13 C 3.456448 2.512338 0.000000 14 C 4.248423 3.196553 1.545452 0.000000 15 C 3.994843 3.608561 2.542657 1.560473 0.000000 16 C 4.113305 3.748896 3.564732 2.557546 1.394282 17 C 4.524946 4.704862 4.690888 3.820867 2.386027 18 C 4.885364 5.461641 5.066806 4.347007 2.786800 19 C 4.753864 5.344375 4.402994 3.852818 2.423132 20 C 4.285282 4.469472 3.131417 2.577982 1.390091 21 C 5.593846 4.600672 2.500126 1.469808 2.417542 22 C 6.777315 5.506829 3.579908 2.558978 3.599175 23 C 8.800813 7.200897 5.636807 4.716517 5.820293 24 C 8.979554 7.616784 5.690987 4.777855 5.735080 25 C 10.335928 9.042303 7.010150 6.143886 7.004876 26 C 11.453399 10.017043 8.119424 7.272128 8.211285 27 C 12.712442 11.337830 9.354912 8.529291 9.403042 28 C 12.959879 11.766935 9.617885 8.811773 9.550732 29 C 11.990095 10.956504 8.708052 7.913240 8.542059 30 C 10.650746 9.586255 7.369421 6.543133 7.215120 31 C 14.329927 13.174637 10.989746 10.204855 10.902435 32 H 1.077142 3.124193 4.439943 5.198055 4.736402 33 H 3.141381 1.075856 2.838679 3.306256 4.012887 34 H 4.320470 3.546392 3.807590 2.785071 2.173711 35 H 5.651623 6.404462 6.137154 5.427530 3.867125 36 H 5.846666 5.194378 2.898699 2.183418 2.657866 37 H 9.639281 7.929258 6.545187 5.659894 6.780518 38 H 11.436864 9.856589 8.153328 7.314377 8.349190 39 H 13.585031 12.125666 10.228878 9.412619 10.332355 40 H 12.368661 11.489221 9.163150 8.406884 8.911249 41 H 9.935593 9.034974 6.741551 5.935449 6.479934 42 H 3.739491 3.330569 1.083127 2.176835 2.840201 43 H 4.117899 2.784451 1.087864 2.148164 3.472338 16 17 18 19 20 16 C 0.000000 17 C 1.382583 0.000000 18 C 2.427466 1.392600 0.000000 19 C 2.801822 2.392857 1.382154 0.000000 20 C 2.391091 2.713639 2.361553 1.365103 0.000000 21 C 3.533173 4.663595 4.964891 4.264854 2.990713 22 C 4.470089 5.640150 6.062657 5.476006 4.281211 23 C 6.405727 7.598675 8.198859 7.773721 6.642789 24 C 6.511005 7.594955 7.964909 7.373587 6.286506 25 C 7.809482 8.803444 9.054386 8.403535 7.396764 26 C 8.928719 9.961029 10.305680 9.722684 8.704524 27 C 10.148857 11.117491 11.372025 10.746124 9.786343 28 C 10.380142 11.245163 11.329974 10.612828 9.738659 29 C 9.441636 10.240222 10.210201 9.423518 8.594675 30 C 8.120569 8.976922 9.014480 8.245576 7.346949 31 C 11.736993 12.553497 12.577441 11.841226 11.020724 32 H 4.755677 4.884803 5.078673 5.024252 4.817317 33 H 4.077200 5.185980 6.100150 6.039540 5.076418 34 H 1.078947 2.125941 3.391375 3.879476 3.388501 35 H 3.385076 2.129765 1.085604 2.171238 3.365461 36 H 3.932284 4.842646 4.834151 3.896327 2.686543 37 H 7.261646 8.460942 9.139511 8.784743 7.668171 38 H 8.974039 10.076574 10.558104 10.061166 8.996960 39 H 11.028431 12.022345 12.337074 11.752509 10.779889 40 H 9.853941 10.552908 10.383080 9.533871 8.799590 41 H 7.455078 8.240980 8.164756 7.323924 6.467682 42 H 4.065227 5.008516 5.088365 4.172565 2.925486 43 H 4.410706 5.633341 6.105365 5.461786 4.159033 21 22 23 24 25 21 C 0.000000 22 C 1.379547 0.000000 23 C 3.781473 2.417015 0.000000 24 C 3.520534 2.220029 1.400474 0.000000 25 C 4.796080 3.599084 2.549222 1.467714 0.000000 26 C 6.007909 4.717739 3.011541 2.499740 1.397279 27 C 7.204021 5.972789 4.392836 3.765689 2.413795 28 C 7.397524 6.316179 5.202257 4.251118 2.783608 29 C 6.458528 5.538111 4.957730 3.746296 2.413987 30 C 5.095635 4.157332 3.785609 2.471135 1.397686 31 C 8.776044 7.728772 6.604991 5.679223 4.211733 32 H 6.504928 7.738154 9.820278 9.949015 11.282473 33 H 4.625239 5.288571 6.676755 7.268641 8.717937 34 H 3.855736 4.566190 6.205129 6.539845 7.901628 35 H 5.996572 7.052435 9.135993 8.869362 9.896996 36 H 1.080724 2.084267 4.445192 3.857730 4.913792 37 H 4.824189 3.475857 1.077285 2.230386 2.933178 38 H 6.186185 4.828152 2.704374 2.735052 2.159088 39 H 8.134899 6.857616 5.044489 4.638647 3.393689 40 H 6.939296 6.178716 5.899556 4.611310 3.394343 41 H 4.468992 3.770839 4.058140 2.660263 2.142236 42 H 2.692062 3.885767 6.082303 5.897118 7.091311 43 H 2.811476 3.542310 5.265086 5.457962 6.778913 26 27 28 29 30 26 C 0.000000 27 C 1.382514 0.000000 28 C 2.403146 1.397295 0.000000 29 C 2.785831 2.424066 1.398078 0.000000 30 C 2.412672 2.785021 2.402619 1.381631 0.000000 31 C 3.707804 2.444656 1.428126 2.446643 3.708133 32 H 12.433691 13.673869 13.868472 12.852545 11.529591 33 H 9.579920 10.930849 11.477061 10.776024 9.404581 34 H 8.905565 10.180396 10.551746 9.727125 8.386886 35 H 11.145169 12.165213 12.068803 10.931427 9.790965 36 H 6.234712 7.305106 7.294358 6.208232 4.911836 37 H 2.876400 4.206242 5.249995 5.290243 4.303851 38 H 1.080071 2.124481 3.375662 3.865811 3.398307 39 H 2.141213 1.079700 2.151186 3.401505 3.864704 40 H 3.865644 3.401334 2.151731 1.079831 2.141174 41 H 3.387294 3.864601 3.385374 2.139721 1.079651 42 H 8.283047 9.433331 9.549379 8.541480 7.257098 43 H 7.773906 9.028302 9.396780 8.598420 7.273551 31 32 33 34 35 31 C 0.000000 32 H 15.222771 0.000000 33 H 12.896856 4.152966 0.000000 34 H 11.935076 5.042043 3.626756 0.000000 35 H 13.272423 5.681245 7.064133 4.248982 0.000000 36 H 8.610586 6.659129 5.393002 4.490895 5.814100 37 H 6.580107 10.675835 7.300455 6.952385 10.061073 38 H 4.567106 12.450756 9.314834 8.822488 11.427127 39 H 2.664909 14.567170 11.653250 10.991986 13.132060 40 H 2.667432 13.177737 11.396043 10.239696 11.045108 41 H 4.583356 10.766870 8.963555 7.836172 8.927038 42 H 10.872157 4.579304 3.824421 4.535336 6.122682 43 H 10.772550 5.142813 2.775490 4.460375 7.182557 36 37 38 39 40 36 H 0.000000 37 H 5.519459 0.000000 38 H 6.584110 2.206118 0.000000 39 H 8.301326 4.647479 2.447010 0.000000 40 H 6.532935 6.311110 4.945591 4.291865 0.000000 41 H 4.108182 4.785398 4.287875 4.944297 2.472206 42 H 2.670235 7.052432 8.444564 10.358487 8.884661 43 H 3.360731 6.087054 7.717854 9.840894 9.135138 41 42 43 41 H 0.000000 42 H 6.528580 0.000000 43 H 6.769128 1.779082 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3321617 0.0585851 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.2407322684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.2055889678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.063134 0.034122 -0.019365 Rot= 0.999997 -0.000657 0.000140 0.002317 Ang= -0.28 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3430 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1702 195. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80276322 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000416323 -0.000616770 -0.000908555 2 9 0.000511811 0.000578494 0.000489694 3 9 -0.000332113 0.000033079 0.000652695 4 8 0.000266187 -0.000633949 0.000924458 5 1 -0.000441618 0.000083376 0.000006122 6 7 0.000334359 0.000471351 0.000816564 7 7 0.000367111 -0.000444447 -0.000420968 8 7 -0.000780412 0.000013509 0.001322839 9 7 0.000042173 -0.000053391 0.000249210 10 7 0.000041412 -0.000792204 0.000082356 11 6 -0.000441391 0.000427335 -0.000805445 12 6 0.000117697 -0.000423578 -0.000680990 13 6 0.000400217 -0.000440914 -0.000200294 14 6 0.000491173 0.001393766 -0.001317712 15 6 -0.000011280 -0.001158917 0.000177624 16 6 -0.000100521 0.000250672 0.000362799 17 6 -0.000500547 -0.000675233 -0.000271508 18 6 0.000061862 0.000760270 0.000079194 19 6 -0.000135873 -0.001387167 -0.000171692 20 6 0.000216747 0.000950344 -0.000404554 21 6 -0.000246873 0.000138290 0.000455121 22 6 -0.000271117 0.000631265 0.000069700 23 6 -0.000300465 0.000281910 0.000485782 24 6 0.000236812 -0.000088707 -0.000572987 25 6 0.000091277 -0.000320318 -0.000053037 26 6 -0.000114960 0.000275200 0.000196812 27 6 0.000160030 -0.000020747 -0.000619499 28 6 -0.000091157 -0.000648362 0.000586601 29 6 0.000071412 -0.000270410 -0.000181307 30 6 -0.000107581 0.000295493 0.000315424 31 6 -0.000022489 0.001595011 -0.000377747 32 1 0.000056540 0.000056256 -0.000100472 33 1 -0.000027707 -0.000027857 -0.000022587 34 1 0.000038740 -0.000094483 -0.000344403 35 1 0.000039214 0.000041463 -0.000008250 36 1 -0.000003219 0.000181051 -0.000063031 37 1 -0.000055105 0.000040319 0.000072801 38 1 0.000039388 -0.000145797 -0.000062893 39 1 -0.000018327 -0.000034328 0.000103266 40 1 -0.000030306 0.000109807 0.000082770 41 1 0.000044287 -0.000043033 -0.000080520 42 1 -0.000151144 -0.000137880 0.000077729 43 1 0.000139433 -0.000149767 0.000058890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595011 RMS 0.000459432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672669 RMS 0.000286051 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.32D-04 DEPred=-4.06D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 3.4402D-01 6.4356D-01 Trust test= 8.18D-01 RLast= 2.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00299 0.00901 0.01177 0.01204 0.01215 Eigenvalues --- 0.01436 0.01473 0.01601 0.01633 0.01716 Eigenvalues --- 0.01751 0.01840 0.01873 0.01976 0.02090 Eigenvalues --- 0.02122 0.02125 0.02135 0.02184 0.02191 Eigenvalues --- 0.02197 0.02220 0.02225 0.02225 0.02256 Eigenvalues --- 0.02256 0.02259 0.02271 0.02285 0.02323 Eigenvalues --- 0.02350 0.02360 0.02499 0.02524 0.02557 Eigenvalues --- 0.02629 0.03865 0.04748 0.05518 0.06910 Eigenvalues --- 0.06998 0.08165 0.09228 0.11902 0.12661 Eigenvalues --- 0.15984 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16011 0.16148 Eigenvalues --- 0.16224 0.17123 0.19242 0.22002 0.22066 Eigenvalues --- 0.22699 0.22965 0.23418 0.23515 0.23719 Eigenvalues --- 0.23805 0.23916 0.24391 0.24877 0.24951 Eigenvalues --- 0.24959 0.24993 0.24999 0.24999 0.25939 Eigenvalues --- 0.26963 0.27329 0.27999 0.28353 0.34734 Eigenvalues --- 0.34919 0.35264 0.35446 0.35541 0.35791 Eigenvalues --- 0.35874 0.35894 0.35947 0.35959 0.36021 Eigenvalues --- 0.36106 0.36296 0.36308 0.36418 0.38815 Eigenvalues --- 0.40123 0.41281 0.42148 0.42901 0.42932 Eigenvalues --- 0.44035 0.44644 0.45120 0.46082 0.46268 Eigenvalues --- 0.47022 0.47099 0.47283 0.47340 0.48831 Eigenvalues --- 0.49112 0.49640 0.51966 0.52271 0.52824 Eigenvalues --- 0.53943 0.54251 0.54569 0.56325 0.57373 Eigenvalues --- 0.60139 0.63674 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.55547759D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82095 0.17905 Iteration 1 RMS(Cart)= 0.01237501 RMS(Int)= 0.00014720 Iteration 2 RMS(Cart)= 0.00015877 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33633 0.00039 -0.00087 0.00288 0.00201 3.33834 R2 3.17471 0.00054 -0.00116 0.00327 0.00211 3.17682 R3 2.54813 -0.00090 0.00065 -0.00226 -0.00161 2.54653 R4 2.59505 0.00016 0.00062 -0.00081 -0.00019 2.59486 R5 1.82233 0.00041 -0.00051 0.00164 0.00113 1.82346 R6 2.65759 0.00050 -0.00058 0.00206 0.00148 2.65906 R7 2.56507 -0.00010 0.00012 -0.00043 -0.00031 2.56476 R8 2.49040 -0.00010 0.00016 -0.00023 -0.00007 2.49033 R9 2.55292 0.00060 -0.00023 0.00134 0.00111 2.55403 R10 2.48910 -0.00013 -0.00002 -0.00004 -0.00006 2.48904 R11 2.53930 0.00037 -0.00018 0.00065 0.00047 2.53977 R12 2.72012 -0.00019 0.00032 -0.00096 -0.00064 2.71948 R13 2.53065 -0.00027 0.00017 -0.00059 -0.00042 2.53023 R14 2.52456 -0.00043 -0.00024 -0.00012 -0.00036 2.52420 R15 2.19020 -0.00022 0.00008 -0.00028 -0.00020 2.19001 R16 2.03550 0.00012 -0.00014 0.00055 0.00041 2.03592 R17 2.03307 0.00002 -0.00024 0.00059 0.00035 2.03342 R18 2.92048 -0.00008 0.00033 -0.00106 -0.00074 2.91974 R19 2.04681 -0.00016 -0.00037 0.00079 0.00041 2.04723 R20 2.05576 0.00020 -0.00021 0.00073 0.00053 2.05629 R21 2.94887 -0.00060 0.00113 -0.00367 -0.00254 2.94633 R22 2.77753 0.00002 -0.00051 0.00168 0.00117 2.77871 R23 2.63481 0.00006 -0.00016 0.00040 0.00024 2.63506 R24 2.62689 0.00027 0.00058 -0.00060 -0.00002 2.62687 R25 2.61270 0.00009 -0.00018 0.00054 0.00036 2.61306 R26 2.03891 0.00010 -0.00012 0.00051 0.00039 2.03930 R27 2.63163 0.00009 -0.00011 0.00029 0.00018 2.63182 R28 2.61189 -0.00071 0.00073 -0.00226 -0.00152 2.61037 R29 2.05149 -0.00000 -0.00001 0.00004 0.00004 2.05153 R30 2.57967 -0.00051 0.00036 -0.00124 -0.00088 2.57879 R31 2.60697 -0.00063 -0.00046 0.00018 -0.00028 2.60668 R32 2.04227 0.00017 -0.00012 0.00021 0.00009 2.04237 R33 2.64651 -0.00016 0.00061 -0.00136 -0.00075 2.64576 R34 2.03577 0.00002 -0.00008 0.00021 0.00013 2.03590 R35 2.77358 -0.00002 0.00004 -0.00015 -0.00011 2.77347 R36 2.64047 -0.00014 0.00011 -0.00043 -0.00032 2.64016 R37 2.64124 0.00019 0.00007 0.00014 0.00021 2.64145 R38 2.61257 -0.00018 0.00001 -0.00028 -0.00027 2.61230 R39 2.04104 0.00016 -0.00023 0.00076 0.00052 2.04156 R40 2.64050 0.00013 0.00006 0.00005 0.00011 2.64062 R41 2.04034 0.00010 -0.00016 0.00050 0.00034 2.04068 R42 2.64198 -0.00008 0.00007 -0.00022 -0.00016 2.64183 R43 2.69877 0.00001 -0.00010 0.00021 0.00011 2.69888 R44 2.61090 -0.00016 -0.00009 -0.00004 -0.00012 2.61078 R45 2.04058 0.00012 -0.00015 0.00052 0.00037 2.04096 R46 2.04025 0.00004 -0.00012 0.00032 0.00020 2.04044 A1 1.55437 -0.00049 -0.00009 -0.00080 -0.00088 1.55349 A2 1.90889 -0.00031 0.00120 -0.00373 -0.00253 1.90636 A3 1.78686 0.00069 -0.00059 0.00331 0.00271 1.78958 A4 1.78303 0.00065 -0.00070 0.00380 0.00311 1.78614 A5 1.91713 -0.00056 0.00054 -0.00252 -0.00199 1.91515 A6 2.10735 -0.00027 -0.00022 0.00031 0.00009 2.10744 A7 2.25141 0.00084 -0.00017 0.00220 0.00203 2.25344 A8 1.95780 -0.00025 -0.00043 0.00016 -0.00027 1.95753 A9 2.01263 -0.00065 0.00075 -0.00415 -0.00340 2.00923 A10 2.14975 0.00033 -0.00032 0.00193 0.00161 2.15136 A11 2.12080 0.00033 -0.00044 0.00221 0.00177 2.12257 A12 1.92497 -0.00013 0.00001 -0.00044 -0.00043 1.92454 A13 2.21937 0.00003 0.00000 0.00023 0.00023 2.21960 A14 2.13884 0.00009 -0.00002 0.00021 0.00020 2.13904 A15 1.93243 -0.00006 -0.00015 -0.00007 -0.00022 1.93220 A16 1.87841 -0.00004 -0.00053 0.00040 -0.00013 1.87828 A17 1.91613 0.00013 0.00025 0.00100 0.00126 1.91739 A18 1.93005 -0.00017 0.00010 -0.00214 -0.00204 1.92801 A19 1.88611 0.00014 0.00066 -0.00015 0.00051 1.88662 A20 1.92100 0.00001 -0.00034 0.00099 0.00064 1.92164 A21 1.83196 -0.00005 -0.00024 0.00091 0.00067 1.83264 A22 1.95055 0.00024 0.00056 -0.00167 -0.00111 1.94944 A23 1.96390 -0.00032 -0.00154 0.00011 -0.00142 1.96247 A24 1.91809 0.00024 0.00081 -0.00077 0.00004 1.91813 A25 1.95477 0.00026 -0.00036 0.00176 0.00141 1.95618 A26 1.84658 -0.00033 0.00079 -0.00039 0.00040 1.84698 A27 2.09074 0.00070 -0.00130 0.00267 0.00137 2.09211 A28 2.12376 -0.00063 0.00204 -0.00401 -0.00197 2.12179 A29 2.06566 -0.00007 -0.00068 0.00115 0.00047 2.06614 A30 2.06760 -0.00008 -0.00006 0.00017 0.00012 2.06772 A31 2.13814 0.00027 -0.00016 0.00068 0.00051 2.13866 A32 2.07600 -0.00020 0.00030 -0.00119 -0.00089 2.07511 A33 2.06255 0.00014 -0.00037 0.00109 0.00071 2.06327 A34 2.08962 -0.00021 0.00021 -0.00095 -0.00074 2.08888 A35 2.12964 0.00007 0.00017 -0.00001 0.00016 2.12980 A36 2.07985 -0.00030 0.00101 -0.00289 -0.00187 2.07797 A37 2.05893 0.00019 -0.00057 0.00178 0.00121 2.06014 A38 2.14317 0.00010 -0.00041 0.00108 0.00068 2.14385 A39 2.06896 0.00066 -0.00212 0.00562 0.00350 2.07247 A40 2.04090 -0.00002 0.00032 -0.00005 0.00027 2.04117 A41 2.09156 0.00032 -0.00200 0.00427 0.00227 2.09383 A42 2.14948 -0.00028 0.00169 -0.00400 -0.00232 2.14716 A43 2.23032 -0.00093 -0.00108 -0.00029 -0.00137 2.22895 A44 2.04088 0.00039 0.00059 0.00026 0.00085 2.04173 A45 2.01190 0.00055 0.00050 0.00001 0.00051 2.01241 A46 1.96733 0.00041 0.00049 -0.00013 0.00036 1.96769 A47 2.19383 -0.00074 -0.00068 0.00006 -0.00062 2.19322 A48 2.12067 0.00032 0.00015 0.00014 0.00029 2.12096 A49 1.95107 0.00004 0.00030 -0.00049 -0.00018 1.95088 A50 2.10014 0.00008 -0.00044 0.00125 0.00081 2.10096 A51 2.23194 -0.00011 0.00014 -0.00079 -0.00064 2.23130 A52 1.99416 0.00029 -0.00029 0.00125 0.00097 1.99513 A53 2.09986 -0.00024 0.00032 -0.00115 -0.00083 2.09902 A54 2.18912 -0.00005 -0.00005 -0.00007 -0.00013 2.18900 A55 2.12030 0.00012 -0.00027 0.00074 0.00047 2.12078 A56 2.07965 -0.00004 0.00002 -0.00006 -0.00005 2.07961 A57 2.08323 -0.00008 0.00025 -0.00068 -0.00043 2.08280 A58 2.10366 -0.00001 -0.00018 0.00034 0.00015 2.10381 A59 2.10728 -0.00005 0.00029 -0.00075 -0.00047 2.10681 A60 2.07223 0.00005 -0.00011 0.00042 0.00031 2.07254 A61 2.08829 0.00015 -0.00020 0.00077 0.00057 2.08886 A62 2.10020 -0.00003 -0.00017 0.00032 0.00015 2.10035 A63 2.09468 -0.00011 0.00037 -0.00109 -0.00072 2.09397 A64 2.09899 -0.00017 0.00046 -0.00136 -0.00090 2.09809 A65 2.09117 0.00041 -0.00007 0.00105 0.00097 2.09215 A66 2.09303 -0.00024 -0.00038 0.00031 -0.00007 2.09295 A67 2.08766 0.00007 -0.00034 0.00089 0.00054 2.08820 A68 2.09424 -0.00010 0.00041 -0.00118 -0.00078 2.09347 A69 2.10128 0.00004 -0.00006 0.00030 0.00023 2.10151 A70 2.10454 0.00004 0.00001 0.00004 0.00006 2.10459 A71 2.07953 -0.00011 0.00037 -0.00116 -0.00079 2.07874 A72 2.09911 0.00007 -0.00039 0.00112 0.00073 2.09985 A73 3.16095 -0.00167 -0.00569 -0.04088 -0.04657 3.11438 A74 3.14209 -0.00005 -0.00028 -0.00087 -0.00114 3.14094 D1 -0.00715 0.00011 0.00265 -0.00357 -0.00092 -0.00807 D2 3.07911 0.00011 0.00189 -0.00207 -0.00019 3.07892 D3 0.00306 -0.00011 -0.00278 0.00397 0.00118 0.00424 D4 3.13605 -0.00005 -0.00078 0.00086 0.00008 3.13613 D5 -2.86487 -0.00010 -0.00261 0.00755 0.00494 -2.85993 D6 -0.78657 0.00027 -0.00149 0.00630 0.00482 -0.78175 D7 1.28820 -0.00020 -0.00114 0.00473 0.00359 1.29179 D8 0.00024 0.00025 0.00160 0.00113 0.00273 0.00297 D9 3.13831 -0.00004 -0.00001 -0.00110 -0.00112 3.13719 D10 -0.01018 -0.00015 -0.00084 -0.00068 -0.00152 -0.01170 D11 3.13449 -0.00008 0.00047 -0.00234 -0.00187 3.13262 D12 -0.01528 0.00013 0.00100 0.00057 0.00158 -0.01370 D13 -3.03856 -0.00004 -0.00019 0.00051 0.00033 -3.03823 D14 0.00934 -0.00024 -0.00164 -0.00107 -0.00270 0.00664 D15 -3.12878 0.00004 -0.00006 0.00113 0.00107 -3.12771 D16 0.01684 0.00000 -0.00008 0.00004 -0.00004 0.01680 D17 -3.12766 -0.00006 -0.00132 0.00161 0.00029 -3.12737 D18 3.02753 0.00009 0.00124 -0.00010 0.00114 3.02866 D19 -0.11697 0.00002 -0.00000 0.00147 0.00146 -0.11551 D20 1.75841 -0.00017 0.00014 -0.00232 -0.00218 1.75623 D21 -0.35290 0.00011 0.00044 0.00009 0.00053 -0.35237 D22 -2.44368 0.00005 0.00103 -0.00191 -0.00089 -2.44457 D23 -1.23983 -0.00025 -0.00135 -0.00201 -0.00336 -1.24319 D24 2.93204 0.00003 -0.00105 0.00040 -0.00065 2.93139 D25 0.84126 -0.00003 -0.00047 -0.00160 -0.00207 0.83920 D26 0.00937 -0.00008 -0.00174 0.00212 0.00038 0.00975 D27 -3.07952 -0.00004 -0.00098 0.00070 -0.00029 -3.07980 D28 -0.00712 -0.00000 -0.00041 0.00096 0.00055 -0.00657 D29 -3.13855 0.00002 0.00088 -0.00160 -0.00073 -3.13927 D30 1.19241 0.00050 0.01354 -0.00080 0.01274 1.20515 D31 -0.90754 0.00013 0.01259 0.00105 0.01364 -0.89390 D32 -2.95473 0.00023 0.01131 0.00094 0.01225 -2.94249 D33 -3.01035 0.00030 0.01285 -0.00172 0.01113 -2.99923 D34 1.17288 -0.00008 0.01190 0.00013 0.01203 1.18491 D35 -0.87431 0.00002 0.01062 0.00001 0.01063 -0.86368 D36 -0.90670 0.00029 0.01291 -0.00189 0.01101 -0.89569 D37 -3.00665 -0.00009 0.01196 -0.00004 0.01192 -2.99474 D38 1.22934 0.00001 0.01068 -0.00016 0.01052 1.23986 D39 -0.04399 -0.00055 -0.00079 -0.00611 -0.00689 -0.05088 D40 -3.10065 -0.00065 -0.00177 -0.00344 -0.00521 -3.10586 D41 1.98256 -0.00033 -0.00024 -0.00646 -0.00670 1.97586 D42 -1.07410 -0.00042 -0.00123 -0.00379 -0.00502 -1.07912 D43 -2.18710 -0.00009 0.00025 -0.00500 -0.00475 -2.19185 D44 1.03942 -0.00018 -0.00074 -0.00233 -0.00307 1.03636 D45 0.09457 -0.00009 -0.00135 0.00091 -0.00044 0.09414 D46 -3.03254 -0.00004 -0.00174 0.00234 0.00060 -3.03194 D47 -1.96441 0.00002 0.00023 -0.00153 -0.00130 -1.96571 D48 1.19166 0.00007 -0.00016 -0.00010 -0.00026 1.19140 D49 2.22918 -0.00020 -0.00105 -0.00134 -0.00239 2.22679 D50 -0.89793 -0.00016 -0.00144 0.00009 -0.00135 -0.89928 D51 -3.08685 0.00002 -0.00093 0.00221 0.00128 -3.08557 D52 -0.00357 -0.00016 0.00086 -0.00455 -0.00369 -0.00726 D53 -0.02738 0.00009 0.00015 -0.00062 -0.00047 -0.02785 D54 3.05591 -0.00009 0.00194 -0.00738 -0.00544 3.05047 D55 0.05223 -0.00048 0.00059 -0.00706 -0.00647 0.04577 D56 3.14002 0.00005 0.00072 -0.00223 -0.00151 3.13851 D57 -3.00561 -0.00061 -0.00035 -0.00450 -0.00485 -3.01046 D58 0.08218 -0.00009 -0.00022 0.00033 0.00011 0.08229 D59 3.13770 -0.00010 -0.00022 -0.00166 -0.00189 3.13581 D60 -0.06022 -0.00001 0.00006 0.00083 0.00088 -0.05934 D61 0.05230 0.00006 -0.00193 0.00479 0.00285 0.05515 D62 3.13756 0.00014 -0.00165 0.00727 0.00562 -3.14000 D63 -3.10210 0.00001 0.00024 0.00143 0.00167 -3.10043 D64 0.09147 0.00005 -0.00046 0.00182 0.00135 0.09282 D65 0.09667 -0.00008 -0.00002 -0.00116 -0.00118 0.09548 D66 -2.99295 -0.00005 -0.00073 -0.00077 -0.00150 -2.99445 D67 -0.04241 0.00010 -0.00009 0.00095 0.00086 -0.04155 D68 3.04457 0.00006 0.00065 0.00056 0.00121 3.04578 D69 3.03984 0.00052 0.00040 0.00430 0.00471 3.04454 D70 -0.04645 -0.00001 0.00020 -0.00053 -0.00033 -0.04678 D71 0.09626 -0.00005 0.00057 -0.00296 -0.00240 0.09387 D72 -3.10521 -0.00005 -0.00025 -0.00135 -0.00160 -3.10681 D73 -3.05961 -0.00010 0.00095 -0.00437 -0.00341 -3.06302 D74 0.02211 -0.00010 0.00014 -0.00276 -0.00262 0.01949 D75 0.00156 0.00009 0.00248 -0.00375 -0.00127 0.00030 D76 3.13239 0.00006 0.00112 -0.00104 0.00008 3.13247 D77 -3.13062 0.00002 0.00029 -0.00036 -0.00007 -3.13069 D78 0.00021 -0.00001 -0.00108 0.00234 0.00127 0.00147 D79 -3.06265 -0.00004 -0.00079 0.00016 -0.00063 -3.06327 D80 0.07925 -0.00004 -0.00058 -0.00024 -0.00082 0.07844 D81 0.09032 -0.00001 0.00066 -0.00271 -0.00205 0.08826 D82 -3.05097 -0.00001 0.00087 -0.00311 -0.00224 -3.05321 D83 -3.13858 0.00001 0.00007 -0.00015 -0.00007 -3.13866 D84 0.00921 0.00001 -0.00006 0.00024 0.00018 0.00939 D85 0.00270 -0.00000 -0.00014 0.00026 0.00012 0.00282 D86 -3.13269 0.00000 -0.00028 0.00064 0.00037 -3.13232 D87 3.13888 -0.00001 -0.00008 0.00012 0.00004 3.13892 D88 -0.00098 -0.00001 0.00000 -0.00023 -0.00022 -0.00120 D89 -0.00242 -0.00000 0.00013 -0.00027 -0.00014 -0.00256 D90 3.14092 -0.00001 0.00021 -0.00062 -0.00041 3.14051 D91 -0.00106 0.00000 0.00004 -0.00006 -0.00002 -0.00107 D92 -3.14067 0.00000 -0.00004 0.00016 0.00012 -3.14056 D93 3.13445 -0.00000 0.00018 -0.00044 -0.00026 3.13419 D94 -0.00516 -0.00000 0.00009 -0.00023 -0.00013 -0.00529 D95 -0.00090 -0.00000 0.00007 -0.00013 -0.00006 -0.00096 D96 3.14147 -0.00000 -0.00002 0.00004 0.00002 3.14149 D97 3.13872 -0.00000 0.00015 -0.00034 -0.00020 3.13853 D98 -0.00210 -0.00000 0.00006 -0.00018 -0.00011 -0.00221 D99 0.00118 -0.00000 -0.00007 0.00011 0.00004 0.00122 D100 -3.14139 0.00000 -0.00009 0.00023 0.00014 -3.14125 D101 -3.14118 -0.00000 0.00001 -0.00005 -0.00004 -3.14123 D102 -0.00057 0.00000 -0.00001 0.00006 0.00005 -0.00052 D103 0.00049 0.00000 -0.00003 0.00009 0.00006 0.00055 D104 3.14032 0.00001 -0.00011 0.00044 0.00033 3.14066 D105 -3.14012 -0.00000 -0.00001 -0.00003 -0.00004 -3.14015 D106 -0.00028 0.00000 -0.00009 0.00032 0.00023 -0.00005 Item Value Threshold Converged? Maximum Force 0.001673 0.000002 NO RMS Force 0.000286 0.000001 NO Maximum Displacement 0.067792 0.000006 NO RMS Displacement 0.012372 0.000004 NO Predicted change in Energy=-7.808734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231567 5.336032 7.762650 2 9 0 -0.236634 7.375655 1.468373 3 9 0 3.045704 10.093190 4.831546 4 8 0 2.777821 5.892720 5.081248 5 1 0 1.833045 5.703700 5.028690 6 7 0 4.868754 6.228476 1.512552 7 7 0 4.820123 8.232663 2.549650 8 7 0 4.713393 7.228530 3.447965 9 7 0 1.911366 7.710348 8.763807 10 7 0 -0.155812 9.159049 15.919679 11 6 0 4.915210 7.580935 1.409001 12 6 0 4.731946 6.045523 2.810425 13 6 0 4.458622 7.507583 4.836557 14 6 0 2.967575 7.283886 5.174126 15 6 0 2.071789 8.056818 4.158728 16 6 0 1.266285 7.351006 3.265770 17 6 0 0.534818 8.063292 2.333210 18 6 0 0.527046 9.455734 2.307658 19 6 0 1.359364 10.147195 3.166292 20 6 0 2.126798 9.441275 4.046605 21 6 0 2.616130 7.810986 6.501081 22 6 0 2.245103 7.096897 7.621417 23 6 0 1.785181 5.497989 9.375293 24 6 0 1.657873 6.841924 9.746565 25 6 0 1.271477 7.323651 11.077976 26 6 0 1.090438 6.444398 12.148518 27 6 0 0.722957 6.919742 13.393489 28 6 0 0.532512 8.291164 13.581993 29 6 0 0.713571 9.179359 12.517701 30 6 0 1.080580 8.693916 11.277389 31 6 0 0.152700 8.786621 14.866507 32 1 0 5.028328 8.098213 0.470740 33 1 0 4.646524 5.106704 3.329257 34 1 0 1.236877 6.272603 3.238359 35 1 0 -0.174093 9.950000 1.642314 36 1 0 2.634066 8.884747 6.622691 37 1 0 1.624239 4.625371 9.986294 38 1 0 1.240391 5.382080 12.021442 39 1 0 0.584825 6.237353 14.218965 40 1 0 0.565537 10.238547 12.668261 41 1 0 1.222489 9.370160 10.447674 42 1 0 4.738251 8.537909 5.020612 43 1 0 5.050268 6.842062 5.461931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061870 0.000000 3 F 5.646657 5.428598 0.000000 4 O 2.792528 4.933448 4.216403 0.000000 5 H 2.787209 4.444645 4.558183 0.964932 0.000000 6 N 6.842145 5.232873 5.410661 4.149738 4.674842 7 N 6.501266 5.241604 3.437611 4.006908 4.632918 8 N 5.325178 5.333217 3.591902 2.863292 3.622182 9 N 2.596579 7.612443 4.735750 4.197113 4.240739 10 N 9.319451 14.561157 11.578818 11.693874 11.597786 11 C 7.253302 5.156274 4.638997 4.572078 5.111351 12 C 5.592836 5.315745 4.828245 2.999765 3.666220 13 C 4.270530 5.779923 2.946477 2.343661 3.191327 14 C 3.322093 4.899795 2.831192 1.407116 1.950718 15 C 4.518458 3.609822 2.355420 2.456184 2.520119 16 C 5.021336 2.343077 3.624577 2.776202 2.478451 17 C 6.308386 1.347563 4.082489 4.158625 3.810339 18 C 7.045159 2.369459 3.622153 5.045181 4.815330 19 C 6.710778 3.620991 2.370597 4.876436 4.841234 20 C 5.538319 4.062005 1.373140 3.753206 3.875597 21 C 2.804433 5.801373 2.860128 2.392031 2.687344 22 C 1.766572 6.640533 4.171583 2.861169 2.972040 23 C 1.681103 8.374530 6.584103 4.424925 4.351731 24 C 2.555925 8.508965 6.054272 4.890853 4.856396 25 C 3.982937 9.727362 7.059469 6.346446 6.287564 26 C 4.665456 10.802493 8.406831 7.286831 7.196669 27 C 6.040727 11.972346 9.421931 8.623838 8.525310 28 C 6.744208 12.172491 9.280827 9.113540 9.030246 29 C 6.299681 11.235831 8.083991 8.388322 8.331789 30 C 4.995352 9.984471 6.882482 7.008529 6.968058 31 C 8.166580 13.477849 10.525067 10.536471 10.445602 32 H 8.283928 5.407142 5.189158 5.584421 6.059574 33 H 5.053670 5.697040 5.448352 2.679430 3.340679 34 H 4.726075 2.553588 4.517408 2.432090 1.970876 35 H 8.033331 2.580973 4.534180 6.082893 5.790269 36 H 3.748985 6.089768 2.199541 3.368818 3.647127 37 H 2.412152 9.142313 7.647812 5.195806 5.077817 38 H 4.372855 10.840812 8.783411 7.126762 7.025187 39 H 6.723700 12.827631 10.442559 9.403503 9.289994 40 H 7.132694 11.587801 8.221099 9.019045 8.974100 41 H 4.949928 9.313160 5.948763 6.581047 6.571233 42 H 4.904514 6.222437 2.306374 3.293021 4.058698 43 H 3.937831 6.647147 3.871110 2.492024 3.440071 6 7 8 9 10 6 N 0.000000 7 N 2.257145 0.000000 8 N 2.184049 1.351534 0.000000 9 N 7.970119 6.881092 6.028407 0.000000 10 N 15.537048 14.296006 13.527000 7.588048 0.000000 11 C 1.357213 1.317145 2.079013 7.945628 15.452039 12 C 1.317825 2.204396 1.343989 6.794857 14.333066 13 C 3.585155 2.426184 1.439086 4.685394 12.118413 14 C 4.258580 3.349624 2.455724 3.766066 11.346308 15 C 4.262405 3.189575 2.858202 4.620880 12.020695 16 C 4.160725 3.730940 3.454092 5.547402 12.861291 17 C 4.777346 4.294108 4.404543 6.585745 13.648070 18 C 5.467890 4.470455 4.877114 6.829683 13.632367 19 C 5.514257 4.002815 4.455049 6.129854 12.881036 20 C 4.925630 3.309927 3.456166 5.029365 12.093794 21 C 5.697726 4.544139 3.749572 2.372077 9.910143 22 C 6.704918 5.800302 4.850514 1.338939 8.881330 23 C 8.477307 7.954791 6.833916 2.298775 7.745955 24 C 8.859179 7.983079 7.011279 1.335751 6.838558 25 C 10.277993 9.281784 8.370956 2.431948 5.371028 26 C 11.289201 10.452114 9.457287 3.705782 4.810835 27 C 12.602466 11.666163 10.720652 4.844721 3.488319 28 C 12.989576 11.836368 11.013968 5.045146 2.586850 29 C 12.127925 10.822293 10.102694 4.205285 3.511367 30 C 10.760144 9.506332 8.754688 2.824129 4.826580 31 C 14.391435 13.183196 12.393978 6.441600 1.158902 32 H 2.146335 2.093631 3.117595 8.867967 16.330046 33 H 2.146666 3.226382 2.126195 6.617733 14.071342 34 H 4.021304 4.141956 3.611633 5.749141 13.080024 35 H 6.268723 5.358609 5.878290 7.751183 14.299269 36 H 6.177632 4.668375 4.140718 2.546740 9.710440 37 H 9.214181 8.861709 7.685639 3.330766 7.676450 38 H 11.149806 10.519275 9.432690 4.059954 5.604564 39 H 13.409141 12.573461 11.577649 5.804151 3.460821 40 H 12.611432 11.158466 10.548876 4.842294 3.501054 41 H 10.148983 8.753037 8.109805 2.462709 5.646868 42 H 4.202023 2.491090 2.046536 4.763155 11.963584 43 H 4.000879 3.235447 2.078197 4.637781 11.909500 11 12 13 14 15 11 C 0.000000 12 C 2.086879 0.000000 13 C 3.458612 2.513471 0.000000 14 C 4.249434 3.199005 1.545061 0.000000 15 C 3.984031 3.597174 2.541276 1.559131 0.000000 16 C 4.100624 3.731278 3.561307 2.557482 1.394411 17 C 4.502739 4.681347 4.687409 3.820548 2.386386 18 C 4.855763 5.437232 5.064377 4.346233 2.787410 19 C 4.724172 5.322092 4.400311 3.849192 2.421189 20 C 4.265333 4.454893 3.130590 2.575371 1.390079 21 C 5.591777 4.605918 2.501493 1.470428 2.417304 22 C 6.779224 5.516831 3.581029 2.558547 3.597457 23 C 8.808947 7.216696 5.637896 4.715642 5.817413 24 C 8.981723 7.628513 5.691702 4.776803 5.733342 25 C 10.335960 9.053223 7.010494 6.142782 7.003858 26 C 11.456780 10.030935 8.120332 7.271212 8.209731 27 C 12.713777 11.350661 9.355310 8.528120 9.401760 28 C 12.957400 11.777302 9.618263 8.811150 9.551032 29 C 11.983820 10.963552 8.707480 7.912107 8.542674 30 C 10.645571 9.593536 7.369048 6.542075 7.215519 31 C 14.326188 13.184545 10.989850 10.204116 10.902846 32 H 1.077360 3.126580 4.442270 5.199199 4.726953 33 H 3.143469 1.076041 2.841035 3.310972 4.002555 34 H 4.311428 3.528484 3.802506 2.786611 2.174300 35 H 5.618532 6.377981 6.134382 5.426964 3.867876 36 H 5.838331 5.195736 2.901011 2.184565 2.659462 37 H 9.650689 7.947815 6.546805 5.659436 6.777585 38 H 11.443914 9.872890 8.154590 7.313396 8.346719 39 H 13.588695 12.140437 10.229827 9.411792 10.331016 40 H 12.359349 11.494232 9.162416 8.406061 8.912962 41 H 9.926487 9.038644 6.739910 5.933648 6.480511 42 H 3.740434 3.331209 1.083347 2.175186 2.843292 43 H 4.121944 2.786807 1.088143 2.148406 3.470635 16 17 18 19 20 16 C 0.000000 17 C 1.382774 0.000000 18 C 2.427825 1.392697 0.000000 19 C 2.799506 2.390931 1.381348 0.000000 20 C 2.391529 2.714583 2.362912 1.364636 0.000000 21 C 3.535662 4.665477 4.965306 4.261238 2.986928 22 C 4.471500 5.641288 6.062331 5.471470 4.276608 23 C 6.405403 7.598363 8.197445 7.768406 6.637854 24 C 6.512542 7.596764 7.965431 7.369798 6.282201 25 C 7.812255 8.806854 9.056402 8.400885 7.392975 26 C 8.930625 9.963423 10.306700 9.719229 8.700362 27 C 10.151447 11.120831 11.373885 10.743232 9.782286 28 C 10.384930 11.251091 11.334323 10.612039 9.735919 29 C 9.447041 10.247020 10.215486 9.423514 8.592163 30 C 8.125511 8.982977 9.019026 8.244976 7.344205 31 C 11.742153 12.559967 12.582231 11.840703 11.017981 32 H 4.745891 4.864323 5.047640 4.992556 4.796822 33 H 4.057947 5.161361 6.076826 6.019844 5.064791 34 H 1.079151 2.125735 3.391516 3.877197 3.389056 35 H 3.386011 2.130624 1.085623 2.170917 3.366529 36 H 3.936001 4.845749 4.835811 3.894270 2.683889 37 H 7.261037 8.460251 9.137707 8.779130 7.663249 38 H 8.974359 10.077131 10.557514 10.056548 8.992263 39 H 11.030734 12.025296 12.338579 11.749398 10.775885 40 H 9.860821 10.561533 10.390206 9.535509 8.798075 41 H 7.460473 8.247747 8.170118 7.324005 6.465022 42 H 4.067279 5.011610 5.092815 4.176743 2.929922 43 H 4.404620 5.627574 6.102479 5.460461 4.160016 21 22 23 24 25 21 C 0.000000 22 C 1.379397 0.000000 23 C 3.781735 2.417461 0.000000 24 C 3.520014 2.219483 1.400075 0.000000 25 C 4.795159 3.598217 2.548737 1.467657 0.000000 26 C 6.007399 4.717377 3.011500 2.499878 1.397111 27 C 7.203034 5.972029 4.392676 3.765658 2.413632 28 C 7.396712 6.315672 5.202627 4.251734 2.784287 29 C 6.456926 5.536771 4.957374 3.746265 2.414067 30 C 5.094172 4.156045 3.785285 2.471146 1.397796 31 C 8.775004 7.728173 6.605568 5.679895 4.212471 32 H 6.501246 7.738291 9.827014 9.948826 11.279509 33 H 4.636389 5.305688 6.700368 7.288680 8.737759 34 H 3.861906 4.572436 6.209881 6.546610 7.909835 35 H 5.997361 7.052827 9.135541 8.871026 9.900459 36 H 1.080774 2.084502 4.446071 3.858064 4.913576 37 H 4.824801 3.476573 1.077352 2.229733 2.932051 38 H 6.186003 4.828071 2.704133 2.735051 2.158887 39 H 8.134387 6.857331 5.044668 4.638890 3.393722 40 H 6.937730 6.177503 5.899497 4.611568 3.394699 41 H 4.466415 3.768448 4.057134 2.659529 2.141934 42 H 2.687676 3.880269 6.076593 5.890647 7.084109 43 H 2.818452 3.549263 5.270837 5.465018 6.786099 26 27 28 29 30 26 C 0.000000 27 C 1.382370 0.000000 28 C 2.403472 1.397354 0.000000 29 C 2.785379 2.423419 1.397995 0.000000 30 C 2.412322 2.784505 2.402871 1.381566 0.000000 31 C 3.708481 2.445447 1.428185 2.446571 3.708278 32 H 12.434330 13.671958 13.861982 12.841934 11.520556 33 H 9.602839 10.953093 11.497150 10.792689 9.421085 34 H 8.913018 10.188698 10.562267 9.738032 8.397213 35 H 11.147582 12.168700 12.075055 10.938733 9.797276 36 H 6.234809 7.304607 7.293884 6.206951 4.910798 37 H 2.875590 4.205405 5.249663 5.289248 4.302970 38 H 1.080349 2.124772 3.376267 3.865636 3.398149 39 H 2.141323 1.079883 2.150955 3.400922 3.864369 40 H 3.865387 3.400765 2.151348 1.080029 2.141420 41 H 3.386796 3.864182 3.385891 2.140190 1.079754 42 H 8.276253 9.425822 9.541822 8.533221 7.249148 43 H 7.781312 9.035555 9.404542 8.605451 7.280613 31 32 33 34 35 31 C 0.000000 32 H 15.214590 0.000000 33 H 12.916825 4.155240 0.000000 34 H 11.946110 5.036632 3.604618 0.000000 35 H 13.279289 5.645076 7.038582 4.249876 0.000000 36 H 8.609721 6.648129 5.400954 4.497681 5.815898 37 H 6.580115 10.686169 7.326802 6.956871 10.060202 38 H 4.568191 12.455703 9.339789 8.828113 11.427727 39 H 2.665486 14.567814 11.677392 11.000005 13.135138 40 H 2.666609 13.163474 11.410840 10.251949 11.054493 41 H 4.583781 10.753672 8.976243 7.846610 8.934261 42 H 10.864198 4.580263 3.826521 4.535157 6.126828 43 H 10.780238 5.146881 2.778988 4.450900 7.179324 36 37 38 39 40 36 H 0.000000 37 H 5.520494 0.000000 38 H 6.584642 2.204944 0.000000 39 H 8.301292 4.646974 2.447522 0.000000 40 H 6.531501 6.310432 4.945612 4.291225 0.000000 41 H 4.105931 4.784068 4.287406 4.944060 2.473194 42 H 2.667312 7.047200 8.438359 10.351483 8.876388 43 H 3.370157 6.092721 7.724888 9.848426 9.142216 41 42 43 41 H 0.000000 42 H 6.519681 0.000000 43 H 6.775013 1.779891 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3341715 0.0585122 0.0557116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0483382540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0131583200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.009265 -0.003986 0.001069 Rot= 1.000000 -0.000003 -0.000003 -0.000346 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2851. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2897 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3433 1149. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80279378 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000355123 -0.000195616 -0.000185992 2 9 0.000133302 0.000136962 0.000224299 3 9 -0.000151427 0.000165443 0.000146305 4 8 -0.000167510 -0.000393151 0.000636320 5 1 0.000099053 0.000028705 -0.000009047 6 7 0.000023267 -0.000455279 0.000186263 7 7 0.000078626 0.000581303 0.000171406 8 7 -0.000220978 0.000144845 -0.000310522 9 7 0.000032187 -0.000037232 0.000017793 10 7 -0.000007641 0.001019773 -0.000315737 11 6 -0.000135669 -0.000281043 0.000794745 12 6 0.000088573 -0.000111845 -0.000677671 13 6 0.000270483 -0.000067375 -0.000005042 14 6 0.000216435 0.000717700 -0.000690653 15 6 -0.000137350 -0.000623472 0.000009049 16 6 0.000024899 0.000210031 0.000111567 17 6 -0.000116697 -0.000317816 -0.000195884 18 6 0.000103565 0.000339176 0.000051275 19 6 0.000090429 -0.000343529 0.000048481 20 6 -0.000301875 0.000425617 -0.000180672 21 6 -0.000124083 -0.000090460 0.000280656 22 6 -0.000210850 0.000261315 -0.000101583 23 6 -0.000293964 0.000084337 -0.000032680 24 6 0.000292015 -0.000037144 -0.000151556 25 6 0.000031319 -0.000040627 0.000011393 26 6 -0.000064964 0.000071188 0.000132811 27 6 -0.000004396 -0.000197462 0.000142200 28 6 -0.000018075 0.001327167 -0.000389010 29 6 0.000089132 -0.000219837 -0.000263518 30 6 -0.000039298 0.000262686 0.000061694 31 6 0.000024169 -0.002207438 0.000689969 32 1 -0.000026720 -0.000023001 0.000111868 33 1 0.000024819 0.000039634 -0.000109133 34 1 0.000003792 0.000019327 -0.000143595 35 1 0.000022438 -0.000008867 0.000039946 36 1 0.000013984 0.000011552 -0.000036072 37 1 -0.000031736 0.000043096 -0.000025564 38 1 -0.000027749 0.000034163 0.000048020 39 1 0.000002929 0.000005380 -0.000004130 40 1 0.000009601 0.000002148 -0.000018581 41 1 0.000004811 -0.000041678 0.000009955 42 1 0.000005281 -0.000239912 0.000007489 43 1 0.000040751 0.000001238 -0.000086863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207438 RMS 0.000335220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338984 RMS 0.000224038 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.06D-05 DEPred=-7.81D-05 R= 3.91D-01 Trust test= 3.91D-01 RLast= 6.40D-02 DXMaxT set to 3.44D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00317 0.00944 0.01150 0.01205 0.01221 Eigenvalues --- 0.01347 0.01478 0.01626 0.01677 0.01716 Eigenvalues --- 0.01787 0.01841 0.01872 0.01999 0.02089 Eigenvalues --- 0.02122 0.02124 0.02141 0.02154 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02251 0.02256 Eigenvalues --- 0.02257 0.02259 0.02277 0.02286 0.02345 Eigenvalues --- 0.02359 0.02497 0.02507 0.02549 0.02594 Eigenvalues --- 0.03365 0.04530 0.05514 0.06673 0.06953 Eigenvalues --- 0.07120 0.08008 0.09235 0.11879 0.12648 Eigenvalues --- 0.15533 0.15984 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16020 0.16034 Eigenvalues --- 0.16174 0.17090 0.19308 0.21107 0.22077 Eigenvalues --- 0.22109 0.22964 0.23299 0.23484 0.23595 Eigenvalues --- 0.23746 0.23886 0.24274 0.24887 0.24922 Eigenvalues --- 0.24960 0.24994 0.24999 0.25508 0.25762 Eigenvalues --- 0.26856 0.27865 0.28112 0.28967 0.33946 Eigenvalues --- 0.34785 0.34973 0.35445 0.35602 0.35763 Eigenvalues --- 0.35819 0.35879 0.35909 0.35952 0.35970 Eigenvalues --- 0.36032 0.36302 0.36318 0.36396 0.38110 Eigenvalues --- 0.40130 0.41276 0.42151 0.42840 0.42922 Eigenvalues --- 0.43973 0.44389 0.44840 0.46083 0.46195 Eigenvalues --- 0.46666 0.47057 0.47282 0.47329 0.48775 Eigenvalues --- 0.49003 0.50042 0.51916 0.52265 0.53134 Eigenvalues --- 0.53750 0.54271 0.54647 0.56401 0.57120 Eigenvalues --- 0.60197 0.64309 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.03055982D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81429 0.09059 0.09512 Iteration 1 RMS(Cart)= 0.01034361 RMS(Int)= 0.00008497 Iteration 2 RMS(Cart)= 0.00009457 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33834 0.00008 -0.00084 0.00228 0.00144 3.33978 R2 3.17682 0.00006 -0.00101 0.00194 0.00093 3.17775 R3 2.54653 -0.00029 0.00065 -0.00163 -0.00099 2.54554 R4 2.59486 0.00006 0.00037 0.00054 0.00091 2.59576 R5 1.82346 -0.00010 -0.00048 0.00124 0.00076 1.82422 R6 2.65906 0.00033 -0.00058 0.00175 0.00117 2.66023 R7 2.56476 0.00012 0.00012 -0.00033 -0.00021 2.56455 R8 2.49033 -0.00069 0.00010 -0.00044 -0.00034 2.48999 R9 2.55403 -0.00032 -0.00033 0.00085 0.00052 2.55455 R10 2.48904 -0.00015 -0.00000 -0.00007 -0.00007 2.48898 R11 2.53977 0.00038 -0.00018 0.00067 0.00048 2.54025 R12 2.71948 -0.00018 0.00029 -0.00088 -0.00059 2.71888 R13 2.53023 -0.00012 0.00017 -0.00018 -0.00001 2.53022 R14 2.52420 -0.00012 -0.00006 -0.00075 -0.00081 2.52339 R15 2.19001 0.00004 0.00008 -0.00022 -0.00014 2.18987 R16 2.03592 -0.00011 -0.00015 0.00035 0.00020 2.03611 R17 2.03342 -0.00009 -0.00019 0.00038 0.00019 2.03362 R18 2.91974 0.00008 0.00031 -0.00070 -0.00039 2.91935 R19 2.04723 -0.00022 -0.00027 0.00045 0.00017 2.04740 R20 2.05629 -0.00003 -0.00021 0.00052 0.00032 2.05661 R21 2.94633 0.00011 0.00107 -0.00344 -0.00236 2.94397 R22 2.77871 -0.00010 -0.00049 0.00181 0.00133 2.78003 R23 2.63506 -0.00007 -0.00013 0.00032 0.00019 2.63525 R24 2.62687 0.00043 0.00031 -0.00006 0.00025 2.62712 R25 2.61306 -0.00003 -0.00016 0.00040 0.00023 2.61330 R26 2.03930 -0.00001 -0.00014 0.00043 0.00029 2.03959 R27 2.63182 0.00012 -0.00009 -0.00003 -0.00012 2.63170 R28 2.61037 -0.00027 0.00067 -0.00121 -0.00053 2.60983 R29 2.05153 -0.00004 -0.00001 0.00007 0.00006 2.05159 R30 2.57879 -0.00032 0.00036 -0.00079 -0.00044 2.57835 R31 2.60668 -0.00041 -0.00019 -0.00058 -0.00077 2.60592 R32 2.04237 0.00001 -0.00008 0.00004 -0.00004 2.04233 R33 2.64576 -0.00003 0.00046 -0.00044 0.00002 2.64578 R34 2.03590 -0.00004 -0.00007 0.00014 0.00007 2.03597 R35 2.77347 0.00010 0.00004 -0.00005 -0.00001 2.77346 R36 2.64016 0.00010 0.00012 -0.00028 -0.00016 2.64000 R37 2.64145 0.00009 -0.00000 0.00020 0.00020 2.64165 R38 2.61230 -0.00014 0.00006 -0.00032 -0.00027 2.61203 R39 2.04156 -0.00004 -0.00022 0.00054 0.00032 2.04188 R40 2.64062 0.00001 0.00001 0.00001 0.00002 2.64064 R41 2.04068 -0.00001 -0.00015 0.00038 0.00024 2.04092 R42 2.64183 0.00011 0.00006 -0.00007 -0.00001 2.64182 R43 2.69888 -0.00008 -0.00007 0.00013 0.00006 2.69893 R44 2.61078 -0.00012 -0.00002 -0.00014 -0.00016 2.61062 R45 2.04096 -0.00000 -0.00015 0.00040 0.00026 2.04122 R46 2.04044 -0.00003 -0.00010 0.00021 0.00011 2.04055 A1 1.55349 -0.00019 0.00012 -0.00083 -0.00071 1.55279 A2 1.90636 -0.00001 0.00111 -0.00287 -0.00177 1.90459 A3 1.78958 -0.00035 -0.00082 0.00222 0.00140 1.79098 A4 1.78614 -0.00060 -0.00095 0.00234 0.00139 1.78753 A5 1.91515 0.00029 0.00065 -0.00158 -0.00093 1.91422 A6 2.10744 -0.00046 -0.00013 -0.00020 -0.00033 2.10711 A7 2.25344 0.00018 -0.00047 0.00198 0.00151 2.25495 A8 1.95753 -0.00012 -0.00018 -0.00007 -0.00024 1.95729 A9 2.00923 0.00062 0.00103 -0.00259 -0.00157 2.00767 A10 2.15136 -0.00028 -0.00047 0.00128 0.00081 2.15217 A11 2.12257 -0.00035 -0.00056 0.00130 0.00074 2.12331 A12 1.92454 0.00004 0.00008 -0.00038 -0.00029 1.92425 A13 2.21960 -0.00010 -0.00004 0.00003 -0.00002 2.21958 A14 2.13904 0.00006 -0.00005 0.00036 0.00031 2.13935 A15 1.93220 -0.00011 -0.00004 -0.00048 -0.00052 1.93168 A16 1.87828 -0.00001 -0.00026 0.00030 0.00004 1.87832 A17 1.91739 0.00002 -0.00010 0.00079 0.00069 1.91808 A18 1.92801 0.00005 0.00043 -0.00177 -0.00134 1.92668 A19 1.88662 0.00009 0.00026 0.00030 0.00056 1.88717 A20 1.92164 -0.00004 -0.00030 0.00088 0.00058 1.92222 A21 1.83264 -0.00015 -0.00025 0.00046 0.00021 1.83285 A22 1.94944 0.00020 0.00050 -0.00107 -0.00057 1.94887 A23 1.96247 -0.00025 -0.00055 -0.00179 -0.00234 1.96013 A24 1.91813 0.00022 0.00042 0.00049 0.00091 1.91904 A25 1.95618 0.00018 -0.00045 0.00128 0.00083 1.95701 A26 1.84698 -0.00018 0.00035 0.00064 0.00098 1.84796 A27 2.09211 0.00018 -0.00094 0.00184 0.00090 2.09300 A28 2.12179 0.00001 0.00145 -0.00211 -0.00066 2.12114 A29 2.06614 -0.00019 -0.00045 0.00013 -0.00032 2.06582 A30 2.06772 0.00006 -0.00005 -0.00009 -0.00014 2.06758 A31 2.13866 0.00008 -0.00018 0.00087 0.00069 2.13935 A32 2.07511 -0.00014 0.00032 -0.00108 -0.00075 2.07436 A33 2.06327 -0.00003 -0.00033 0.00065 0.00032 2.06359 A34 2.08888 0.00001 0.00025 -0.00091 -0.00066 2.08822 A35 2.12980 0.00002 0.00006 0.00037 0.00044 2.13024 A36 2.07797 -0.00006 0.00089 -0.00136 -0.00047 2.07750 A37 2.06014 0.00004 -0.00053 0.00092 0.00040 2.06054 A38 2.14385 0.00002 -0.00034 0.00045 0.00011 2.14395 A39 2.07247 0.00014 -0.00178 0.00235 0.00057 2.07304 A40 2.04117 0.00015 0.00012 -0.00045 -0.00033 2.04084 A41 2.09383 -0.00018 -0.00148 0.00186 0.00037 2.09420 A42 2.14716 0.00004 0.00133 -0.00126 0.00007 2.14723 A43 2.22895 -0.00052 -0.00032 -0.00142 -0.00173 2.22722 A44 2.04173 0.00022 0.00015 0.00073 0.00089 2.04262 A45 2.01241 0.00030 0.00017 0.00067 0.00084 2.01325 A46 1.96769 0.00019 0.00019 0.00014 0.00033 1.96803 A47 2.19322 -0.00039 -0.00024 -0.00039 -0.00063 2.19258 A48 2.12096 0.00020 0.00003 0.00028 0.00031 2.12127 A49 1.95088 0.00008 0.00020 -0.00016 0.00004 1.95093 A50 2.10096 -0.00002 -0.00039 0.00104 0.00066 2.10161 A51 2.23130 -0.00005 0.00020 -0.00088 -0.00069 2.23061 A52 1.99513 0.00004 -0.00033 0.00092 0.00059 1.99572 A53 2.09902 -0.00003 0.00033 -0.00068 -0.00035 2.09867 A54 2.18900 -0.00002 -0.00001 -0.00023 -0.00024 2.18876 A55 2.12078 0.00003 -0.00023 0.00061 0.00038 2.12115 A56 2.07961 -0.00001 0.00002 -0.00013 -0.00012 2.07949 A57 2.08280 -0.00002 0.00021 -0.00047 -0.00026 2.08254 A58 2.10381 0.00008 -0.00012 0.00036 0.00023 2.10405 A59 2.10681 0.00001 0.00024 -0.00045 -0.00021 2.10660 A60 2.07254 -0.00009 -0.00011 0.00009 -0.00002 2.07252 A61 2.08886 -0.00006 -0.00021 0.00046 0.00025 2.08911 A62 2.10035 0.00003 -0.00012 0.00030 0.00018 2.10054 A63 2.09397 0.00003 0.00033 -0.00076 -0.00043 2.09354 A64 2.09809 0.00001 0.00041 -0.00098 -0.00057 2.09751 A65 2.09215 -0.00051 -0.00022 -0.00010 -0.00032 2.09183 A66 2.09295 0.00050 -0.00019 0.00108 0.00089 2.09385 A67 2.08820 0.00006 -0.00028 0.00077 0.00049 2.08869 A68 2.09347 -0.00001 0.00036 -0.00090 -0.00054 2.09293 A69 2.10151 -0.00005 -0.00008 0.00013 0.00005 2.10157 A70 2.10459 -0.00006 -0.00000 -0.00013 -0.00013 2.10446 A71 2.07874 0.00000 0.00035 -0.00086 -0.00051 2.07823 A72 2.09985 0.00006 -0.00034 0.00099 0.00065 2.10049 A73 3.11438 0.00234 0.00563 0.02854 0.03417 3.14855 A74 3.14094 0.00002 0.00007 -0.00003 0.00003 3.14098 D1 -0.00807 0.00016 0.00158 0.00037 0.00195 -0.00613 D2 3.07892 0.00013 0.00104 0.00099 0.00202 3.08094 D3 0.00424 -0.00017 -0.00170 -0.00018 -0.00188 0.00237 D4 3.13613 -0.00006 -0.00043 -0.00038 -0.00080 3.13533 D5 -2.85993 -0.00009 -0.00230 0.00811 0.00581 -2.85412 D6 -0.78175 0.00019 -0.00168 0.00842 0.00673 -0.77502 D7 1.29179 -0.00007 -0.00127 0.00727 0.00600 1.29779 D8 0.00297 0.00004 0.00035 0.00107 0.00142 0.00439 D9 3.13719 0.00001 0.00020 -0.00088 -0.00067 3.13651 D10 -0.01170 -0.00002 -0.00016 -0.00037 -0.00054 -0.01224 D11 3.13262 0.00000 0.00060 -0.00177 -0.00118 3.13144 D12 -0.01370 0.00003 0.00024 0.00098 0.00122 -0.01248 D13 -3.03823 -0.00003 -0.00016 -0.00079 -0.00095 -3.03917 D14 0.00664 -0.00004 -0.00037 -0.00128 -0.00165 0.00499 D15 -3.12771 -0.00001 -0.00023 0.00063 0.00040 -3.12731 D16 0.01680 -0.00000 -0.00004 -0.00042 -0.00045 0.01635 D17 -3.12737 -0.00002 -0.00076 0.00091 0.00015 -3.12722 D18 3.02866 0.00001 0.00045 0.00132 0.00177 3.03043 D19 -0.11551 -0.00001 -0.00027 0.00264 0.00237 -0.11314 D20 1.75623 0.00000 0.00048 -0.00074 -0.00025 1.75597 D21 -0.35237 0.00001 0.00014 0.00153 0.00167 -0.35070 D22 -2.44457 0.00006 0.00071 -0.00016 0.00055 -2.44402 D23 -1.24319 -0.00006 -0.00009 -0.00257 -0.00267 -1.24586 D24 2.93139 -0.00005 -0.00044 -0.00031 -0.00074 2.93065 D25 0.83920 -0.00001 0.00014 -0.00200 -0.00186 0.83733 D26 0.00975 -0.00010 -0.00099 -0.00046 -0.00145 0.00829 D27 -3.07980 -0.00005 -0.00047 -0.00102 -0.00149 -3.08130 D28 -0.00657 -0.00003 -0.00032 0.00032 0.00000 -0.00657 D29 -3.13927 0.00004 0.00060 -0.00035 0.00025 -3.13903 D30 1.20515 0.00026 0.00483 0.00539 0.01022 1.21537 D31 -0.89390 -0.00001 0.00416 0.00614 0.01029 -0.88361 D32 -2.94249 -0.00003 0.00373 0.00424 0.00797 -2.93451 D33 -2.99923 0.00021 0.00476 0.00432 0.00908 -2.99014 D34 1.18491 -0.00006 0.00409 0.00507 0.00916 1.19407 D35 -0.86368 -0.00008 0.00367 0.00317 0.00684 -0.85684 D36 -0.89569 0.00025 0.00481 0.00452 0.00933 -0.88636 D37 -2.99474 -0.00002 0.00414 0.00527 0.00941 -2.98533 D38 1.23986 -0.00005 0.00372 0.00337 0.00709 1.24695 D39 -0.05088 -0.00033 0.00086 -0.01211 -0.01125 -0.06212 D40 -3.10586 -0.00038 0.00003 -0.01021 -0.01018 -3.11604 D41 1.97586 -0.00025 0.00112 -0.01187 -0.01076 1.96510 D42 -1.07912 -0.00030 0.00028 -0.00998 -0.00970 -1.08882 D43 -2.19185 -0.00002 0.00101 -0.00969 -0.00868 -2.20053 D44 1.03636 -0.00007 0.00018 -0.00779 -0.00762 1.02874 D45 0.09414 -0.00010 -0.00064 -0.00006 -0.00070 0.09344 D46 -3.03194 -0.00008 -0.00104 0.00114 0.00010 -3.03184 D47 -1.96571 0.00013 0.00036 -0.00031 0.00005 -1.96565 D48 1.19140 0.00015 -0.00004 0.00089 0.00085 1.19226 D49 2.22679 -0.00013 -0.00011 -0.00202 -0.00214 2.22465 D50 -0.89928 -0.00010 -0.00051 -0.00083 -0.00134 -0.90062 D51 -3.08557 0.00001 -0.00073 0.00161 0.00088 -3.08469 D52 -0.00726 -0.00006 0.00114 -0.00394 -0.00280 -0.01006 D53 -0.02785 0.00007 0.00017 -0.00034 -0.00017 -0.02801 D54 3.05047 -0.00000 0.00204 -0.00589 -0.00385 3.04662 D55 0.04577 -0.00014 0.00151 -0.00603 -0.00452 0.04125 D56 3.13851 0.00000 0.00066 -0.00232 -0.00166 3.13685 D57 -3.01046 -0.00021 0.00071 -0.00424 -0.00353 -3.01399 D58 0.08229 -0.00006 -0.00014 -0.00053 -0.00067 0.08161 D59 3.13581 -0.00000 0.00023 -0.00100 -0.00077 3.13504 D60 -0.05934 -0.00001 -0.00013 0.00148 0.00135 -0.05799 D61 0.05515 0.00006 -0.00156 0.00428 0.00272 0.05787 D62 -3.14000 0.00005 -0.00192 0.00676 0.00484 -3.13516 D63 -3.10043 -0.00005 -0.00018 0.00063 0.00045 -3.09998 D64 0.09282 0.00000 -0.00050 0.00029 -0.00021 0.09261 D65 0.09548 -0.00004 0.00021 -0.00193 -0.00173 0.09376 D66 -2.99445 0.00001 -0.00011 -0.00228 -0.00239 -2.99684 D67 -0.04155 0.00004 -0.00021 0.00108 0.00088 -0.04067 D68 3.04578 -0.00001 0.00012 0.00146 0.00158 3.04736 D69 3.04454 0.00017 -0.00066 0.00389 0.00322 3.04777 D70 -0.04678 0.00001 0.00017 0.00013 0.00030 -0.04648 D71 0.09387 0.00003 0.00075 -0.00222 -0.00148 0.09239 D72 -3.10681 -0.00001 0.00016 -0.00156 -0.00140 -3.10821 D73 -3.06302 0.00000 0.00114 -0.00340 -0.00226 -3.06529 D74 0.01949 -0.00003 0.00056 -0.00274 -0.00218 0.01730 D75 0.00030 0.00015 0.00155 -0.00004 0.00151 0.00181 D76 3.13247 0.00008 0.00058 0.00067 0.00125 3.13372 D77 -3.13069 0.00004 0.00017 0.00016 0.00033 -3.13036 D78 0.00147 -0.00003 -0.00081 0.00088 0.00007 0.00154 D79 -3.06327 -0.00007 -0.00030 -0.00223 -0.00253 -3.06580 D80 0.07844 -0.00005 -0.00015 -0.00225 -0.00241 0.07603 D81 0.08826 0.00001 0.00073 -0.00299 -0.00226 0.08600 D82 -3.05321 0.00002 0.00088 -0.00302 -0.00214 -3.05535 D83 -3.13866 0.00001 0.00005 0.00003 0.00009 -3.13857 D84 0.00939 0.00000 -0.00007 0.00019 0.00012 0.00951 D85 0.00282 -0.00001 -0.00010 0.00006 -0.00004 0.00278 D86 -3.13232 -0.00001 -0.00021 0.00021 -0.00000 -3.13232 D87 3.13892 -0.00001 -0.00005 -0.00008 -0.00013 3.13879 D88 -0.00120 -0.00001 0.00004 -0.00033 -0.00029 -0.00149 D89 -0.00256 0.00000 0.00010 -0.00011 -0.00001 -0.00257 D90 3.14051 0.00001 0.00019 -0.00036 -0.00017 3.14034 D91 -0.00107 0.00000 0.00002 0.00006 0.00008 -0.00099 D92 -3.14056 -0.00000 -0.00004 0.00009 0.00005 -3.14051 D93 3.13419 0.00001 0.00014 -0.00010 0.00005 3.13424 D94 -0.00529 0.00000 0.00007 -0.00006 0.00001 -0.00528 D95 -0.00096 -0.00000 0.00005 -0.00012 -0.00008 -0.00104 D96 3.14149 -0.00001 -0.00001 -0.00014 -0.00015 3.14133 D97 3.13853 0.00000 0.00011 -0.00016 -0.00004 3.13848 D98 -0.00221 -0.00000 0.00005 -0.00017 -0.00012 -0.00233 D99 0.00122 -0.00000 -0.00005 0.00007 0.00003 0.00125 D100 -3.14125 -0.00000 -0.00007 0.00014 0.00006 -3.14119 D101 -3.14123 0.00001 0.00001 0.00009 0.00010 -3.14112 D102 -0.00052 0.00000 -0.00002 0.00015 0.00014 -0.00038 D103 0.00055 -0.00000 -0.00003 0.00004 0.00002 0.00057 D104 3.14066 -0.00000 -0.00012 0.00029 0.00018 3.14083 D105 -3.14015 0.00000 0.00000 -0.00002 -0.00002 -3.14017 D106 -0.00005 -0.00000 -0.00009 0.00023 0.00014 0.00009 Item Value Threshold Converged? Maximum Force 0.002339 0.000002 NO RMS Force 0.000224 0.000001 NO Maximum Displacement 0.064090 0.000006 NO RMS Displacement 0.010341 0.000004 NO Predicted change in Energy=-5.151030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228263 5.335697 7.762222 2 9 0 -0.218964 7.366710 1.456704 3 9 0 3.030237 10.091285 4.846157 4 8 0 2.775909 5.890097 5.089061 5 1 0 1.830330 5.704282 5.032288 6 7 0 4.861042 6.244659 1.504853 7 7 0 4.817652 8.240641 2.555208 8 7 0 4.709543 7.230902 3.447467 9 7 0 1.913384 7.710397 8.766610 10 7 0 -0.152007 9.192964 15.909609 11 6 0 4.909148 7.597545 1.409418 12 6 0 4.725360 6.052255 2.801296 13 6 0 4.459041 7.502278 4.838031 14 6 0 2.967995 7.281899 5.176834 15 6 0 2.072507 8.051240 4.160365 16 6 0 1.274731 7.343760 3.261647 17 6 0 0.544111 8.055113 2.327530 18 6 0 0.530460 9.447490 2.304360 19 6 0 1.354868 10.140315 3.169048 20 6 0 2.120965 9.436352 4.051730 21 6 0 2.617081 7.811446 6.503734 22 6 0 2.245247 7.097490 7.623387 23 6 0 1.779779 5.497474 9.374813 24 6 0 1.657004 6.841437 9.747558 25 6 0 1.271724 7.322669 11.079466 26 6 0 1.084548 6.442794 12.148327 27 6 0 0.718185 6.917840 13.393584 28 6 0 0.534796 8.289882 13.584644 29 6 0 0.722072 9.178641 12.521903 30 6 0 1.087974 8.693685 11.281169 31 6 0 0.155937 8.784322 14.869865 32 1 0 5.022540 8.121123 0.474572 33 1 0 4.638364 5.109649 3.313164 34 1 0 1.252877 6.265187 3.228419 35 1 0 -0.168405 9.940292 1.635495 36 1 0 2.635606 8.885249 6.624699 37 1 0 1.615320 4.625134 9.985341 38 1 0 1.228926 5.379740 12.019521 39 1 0 0.575326 6.234806 14.217885 40 1 0 0.579530 10.238439 12.674435 41 1 0 1.234845 9.370287 10.452533 42 1 0 4.741121 8.531068 5.027392 43 1 0 5.050029 6.831471 5.458651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062117 0.000000 3 F 5.635798 5.428537 0.000000 4 O 2.784433 4.933930 4.215883 0.000000 5 H 2.783298 4.443880 4.551946 0.965334 0.000000 6 N 6.849263 5.202670 5.414120 4.161735 4.681882 7 N 6.500510 5.228572 3.445023 4.014247 4.636069 8 N 5.325942 5.317120 3.599749 2.869064 3.623823 9 N 2.597527 7.622319 4.720798 4.193066 4.239876 10 N 9.323310 14.567984 11.547018 11.686141 11.593821 11 C 7.256805 5.133522 4.643298 4.583215 5.117495 12 C 5.599976 5.289807 4.834114 3.010070 3.671459 13 C 4.268646 5.773688 2.957111 2.344158 3.190712 14 C 3.319509 4.899313 2.829465 1.407734 1.950398 15 C 4.513514 3.609598 2.355705 2.455156 2.515374 16 C 5.019633 2.342962 3.625102 2.775989 2.476237 17 C 6.306146 1.347041 4.082928 4.158639 3.807425 18 C 7.041139 2.368502 3.622718 5.044962 4.810702 19 C 6.704060 3.619663 2.371067 4.875465 4.834885 20 C 5.531242 4.061138 1.373619 3.752457 3.869665 21 C 2.804337 5.806329 2.848847 2.391257 2.687800 22 C 1.767336 6.646262 4.158368 2.856958 2.971023 23 C 1.681594 8.377677 6.570805 4.417476 4.347740 24 C 2.556394 8.516656 6.039124 4.884526 4.853548 25 C 3.983357 9.737640 7.043560 6.340330 6.284869 26 C 4.666011 10.810345 8.391596 7.280069 7.193024 27 C 6.041171 11.982021 9.406107 8.617168 8.521787 28 C 6.745046 12.186358 9.264634 9.108045 9.028096 29 C 6.300110 11.251990 8.067071 8.383311 8.330290 30 C 4.995931 9.999452 6.865497 7.003672 6.966787 31 C 8.167382 13.493074 10.509256 10.531140 10.443569 32 H 8.287124 5.385823 5.192453 5.596279 6.066638 33 H 5.064958 5.668722 5.454617 2.689172 3.345749 34 H 4.729768 2.553163 4.518308 2.433580 1.975351 35 H 8.030137 2.580281 4.534584 6.082778 5.785925 36 H 3.749561 6.096121 2.184827 3.368798 3.647299 37 H 2.413060 9.144314 7.634921 5.188512 5.073808 38 H 4.373238 10.845162 8.769295 7.119333 7.020573 39 H 6.724297 12.835881 10.427286 9.396638 9.286101 40 H 7.133374 11.606976 8.204240 9.014990 8.973599 41 H 4.950007 9.330210 5.930828 6.576734 6.570635 42 H 4.899403 6.221575 2.322552 3.292505 4.057517 43 H 3.937784 6.638098 3.883439 2.488855 3.437848 6 7 8 9 10 6 N 0.000000 7 N 2.255897 0.000000 8 N 2.183890 1.351809 0.000000 9 N 7.973091 6.877313 6.028407 0.000000 10 N 15.534483 14.280912 13.519961 7.581971 0.000000 11 C 1.357102 1.317110 2.080364 7.944533 15.440732 12 C 1.317647 2.204112 1.344245 6.800118 14.334596 13 C 3.585147 2.425914 1.438771 4.685874 12.111979 14 C 4.259453 3.348632 2.454852 3.765940 11.339270 15 C 4.253399 3.185627 2.852216 4.621578 12.012358 16 C 4.141977 3.722330 3.441685 5.554000 12.861807 17 C 4.752939 4.283621 4.391402 6.592078 13.647424 18 C 5.445298 4.460877 4.866692 6.833055 13.624733 19 C 5.498994 3.997053 4.449275 6.127735 12.864294 20 C 4.917470 3.307782 3.453966 5.025147 12.076214 21 C 5.699035 4.540658 3.749160 2.371920 9.901865 22 C 6.708663 5.797456 4.850656 1.338935 8.876898 23 C 8.484617 7.953656 6.835328 2.298867 7.751903 24 C 8.863644 7.979810 7.011478 1.335321 6.839085 25 C 10.281951 9.277890 8.371047 2.431330 5.371713 26 C 11.295339 10.449700 9.458682 3.705374 4.820763 27 C 12.607868 11.663011 10.721669 4.844124 3.501972 28 C 12.993102 11.831895 11.014187 5.044776 2.587029 29 C 12.129085 10.816128 10.101436 4.204425 3.498681 30 C 10.761511 9.500428 8.753421 2.823325 4.817603 31 C 14.394840 13.178692 12.394337 6.441402 1.158830 32 H 2.146783 2.094113 3.119065 8.865294 16.314569 33 H 2.146584 3.226415 2.126692 6.627932 14.081603 34 H 3.998744 4.130768 3.595709 5.761637 13.090385 35 H 6.242604 5.347471 5.866721 7.756228 14.293673 36 H 6.175605 4.662360 4.139188 2.547482 9.699229 37 H 9.223679 8.861924 7.688175 3.330615 7.686707 38 H 11.157894 10.518409 9.435126 4.059788 5.619648 39 H 13.415984 12.571345 11.579544 5.803806 3.484487 40 H 12.611153 11.151306 10.547000 4.841617 3.477717 41 H 10.147897 8.745304 8.106876 2.461297 5.633337 42 H 4.201229 2.490361 2.046361 4.759343 11.950040 43 H 4.001572 3.235698 2.078542 4.642590 11.910515 11 12 13 14 15 11 C 0.000000 12 C 2.087828 0.000000 13 C 3.459343 2.514314 0.000000 14 C 4.249839 3.200553 1.544854 0.000000 15 C 3.977446 3.588960 2.540893 1.557881 0.000000 16 C 4.087070 3.713051 3.556676 2.557129 1.394513 17 C 4.483954 4.660336 4.683473 3.819897 2.386481 18 C 4.836953 5.419571 5.063308 4.345396 2.787862 19 C 4.711144 5.311091 4.402344 3.847587 2.421147 20 C 4.258754 4.449558 3.134567 2.573904 1.390210 21 C 5.590294 4.609516 2.502593 1.471130 2.417735 22 C 6.779368 5.522322 3.580915 2.557732 3.596109 23 C 8.811967 7.224635 5.637382 4.713709 5.813594 24 C 8.981799 7.634669 5.691360 4.775377 5.731753 25 C 10.335194 9.059230 7.010475 6.141666 7.003287 26 C 11.457974 10.038676 8.120969 7.270019 8.207965 27 C 12.714024 11.357959 9.355910 8.526966 9.400591 28 C 12.955710 11.783395 9.618902 8.810661 9.551887 29 C 11.979933 10.967716 8.707298 7.911500 8.544591 30 C 10.642103 9.597706 7.368689 6.541446 7.217194 31 C 14.324283 13.190684 10.990816 10.203910 10.904313 32 H 1.077463 3.127647 4.443002 5.199685 4.721509 33 H 3.144393 1.076143 2.842894 3.313921 3.994287 34 H 4.295609 3.505126 3.794829 2.787769 2.174925 35 H 5.596527 6.358055 6.132977 5.426337 3.868484 36 H 5.833209 5.197243 2.903396 2.185755 2.661878 37 H 9.655620 7.957357 6.546718 5.657727 6.773298 38 H 11.447139 9.881953 8.155527 7.311972 8.343553 39 H 13.590287 12.148852 10.230904 9.410731 10.329312 40 H 12.353967 11.497430 9.162228 8.405944 8.916401 41 H 9.920738 9.040711 6.738511 5.932804 6.483282 42 H 3.740245 3.331706 1.083437 2.174105 2.846661 43 H 4.123470 2.788211 1.088310 2.148761 3.469729 16 17 18 19 20 16 C 0.000000 17 C 1.382897 0.000000 18 C 2.428171 1.392636 0.000000 19 C 2.799235 2.390303 1.381065 0.000000 20 C 2.391502 2.714250 2.362865 1.364403 0.000000 21 C 3.540023 4.668754 4.966424 4.258749 2.983081 22 C 4.475190 5.644202 6.062594 5.467422 4.271119 23 C 6.405829 7.598197 8.194799 7.761961 6.630715 24 C 6.516556 7.600550 7.966292 7.365506 6.276249 25 C 7.817848 8.812621 9.059074 8.397664 7.387688 26 C 8.934259 9.966931 10.307225 9.714535 8.694276 27 C 10.156146 11.125702 11.375643 10.739220 9.776550 28 C 10.392637 11.259566 11.339527 10.610432 9.731741 29 C 9.456456 10.257643 10.222876 9.423436 8.588781 30 C 8.134488 8.992842 9.025638 8.244421 7.340532 31 C 11.750644 12.569511 12.588565 11.839986 11.014468 32 H 4.734781 4.847075 5.028534 4.978871 4.790096 33 H 4.038309 5.139080 6.058831 6.009137 5.059954 34 H 1.079306 2.125508 3.391580 3.876924 3.389351 35 H 3.386590 2.130843 1.085655 2.170749 3.366505 36 H 3.941863 4.850684 4.838706 3.893200 2.681182 37 H 7.260509 8.458979 9.133975 8.771939 7.655797 38 H 8.975513 10.077763 10.555511 10.050364 8.985407 39 H 11.034405 12.028925 12.339182 11.744679 10.769847 40 H 9.872337 10.574810 10.400311 9.537461 8.796045 41 H 7.471094 8.259690 8.178927 7.325060 6.462186 42 H 4.067360 5.013052 5.097490 4.184475 2.938822 43 H 4.397970 5.621790 6.100787 5.463053 4.164643 21 22 23 24 25 21 C 0.000000 22 C 1.378991 0.000000 23 C 3.781353 2.417479 0.000000 24 C 3.519241 2.218940 1.400089 0.000000 25 C 4.794393 3.597629 2.548588 1.467653 0.000000 26 C 6.006937 4.717089 3.011537 2.500062 1.397025 27 C 7.202386 5.971546 4.392600 3.765730 2.413594 28 C 7.396222 6.315380 5.202903 4.252126 2.784687 29 C 6.455899 5.535947 4.957208 3.746146 2.413995 30 C 5.093171 4.155296 3.785307 2.471150 1.397903 31 C 8.774728 7.728004 6.605742 5.680319 4.212901 32 H 6.498687 7.737360 9.829207 9.947497 11.276964 33 H 4.643817 5.315689 6.713084 7.299933 8.749124 34 H 3.870357 4.581842 6.216524 6.557024 7.921967 35 H 5.999222 7.054225 9.134062 8.873589 9.905277 36 H 1.080753 2.084668 4.446638 3.858378 4.913937 37 H 4.824696 3.476806 1.077390 2.229411 2.931188 38 H 6.185796 4.827998 2.704031 2.735256 2.158822 39 H 8.134044 6.857132 5.044770 4.639164 3.393831 40 H 6.936818 6.176832 5.899563 4.611635 3.394815 41 H 4.464703 3.767039 4.056736 2.659002 2.141761 42 H 2.684956 3.876045 6.072257 5.886137 7.079869 43 H 2.823436 3.552978 5.273557 5.468770 6.790466 26 27 28 29 30 26 C 0.000000 27 C 1.382229 0.000000 28 C 2.403533 1.397368 0.000000 29 C 2.784925 2.423028 1.397992 0.000000 30 C 2.412154 2.784362 2.403136 1.381481 0.000000 31 C 3.708348 2.445258 1.428214 2.447227 3.708861 32 H 12.433870 13.670268 13.857933 12.835519 11.514824 33 H 9.615975 10.965957 11.508973 10.802542 9.430784 34 H 8.923264 10.200119 10.576693 9.753913 8.412584 35 H 11.149978 12.172671 12.083067 10.949289 9.806708 36 H 6.235530 7.305136 7.294430 6.206828 4.910659 37 H 2.874736 4.204458 5.249085 5.288332 4.302368 38 H 1.080518 2.124772 3.376441 3.865351 3.398127 39 H 2.141410 1.080007 2.150808 3.400596 3.864350 40 H 3.865068 3.400408 2.151129 1.080165 2.141487 41 H 3.386520 3.864093 3.386364 2.140551 1.079813 42 H 8.272794 9.422297 9.538234 8.528764 7.244422 43 H 7.786390 9.040768 9.409892 8.609875 7.284740 31 32 33 34 35 31 C 0.000000 32 H 15.210131 0.000000 33 H 12.928755 4.156221 0.000000 34 H 11.961295 5.023796 3.578264 0.000000 35 H 13.288717 5.621657 7.018171 4.250158 0.000000 36 H 8.610558 6.641190 5.406705 4.506815 5.819600 37 H 6.579301 10.690454 7.341083 6.962553 10.057460 38 H 4.568035 12.457630 9.354029 8.835614 11.427124 39 H 2.664770 14.567585 11.691329 11.010375 13.137743 40 H 2.667170 13.155227 11.419808 10.269729 11.068265 41 H 4.584781 10.745545 8.983739 7.863192 8.946182 42 H 10.861046 4.579893 3.828217 4.531928 6.131421 43 H 10.785949 5.148300 2.781592 4.439930 7.177279 36 37 38 39 40 36 H 0.000000 37 H 5.521184 0.000000 38 H 6.585701 2.203773 0.000000 39 H 8.302173 4.646187 2.447679 0.000000 40 H 6.531300 6.309776 4.945461 4.290843 0.000000 41 H 4.104840 4.783252 4.287185 4.944095 2.473858 42 H 2.666464 7.043310 8.435417 10.348518 8.871934 43 H 3.377441 6.095578 7.730030 9.854093 9.146602 41 42 43 41 H 0.000000 42 H 6.513863 0.000000 43 H 6.777911 1.780460 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352238 0.0584991 0.0557293 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7092171295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.6740112178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.011289 -0.007618 0.006243 Rot= 1.000000 0.000194 -0.000005 -0.000418 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1675 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3312 2649. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80282977 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000077342 0.000091044 0.000300764 2 9 -0.000112217 -0.000174282 0.000020412 3 9 -0.000001020 0.000088296 -0.000333633 4 8 -0.000429244 -0.000261934 0.000212922 5 1 0.000427022 -0.000006605 -0.000047845 6 7 -0.000128152 -0.000887813 -0.000272884 7 7 -0.000096979 0.000983098 0.000460320 8 7 0.000237977 0.000188587 -0.001174368 9 7 0.000007417 0.000011547 -0.000254417 10 7 -0.000034561 -0.000194591 0.000273905 11 6 0.000042845 -0.000588892 0.001474520 12 6 0.000010107 0.000115934 -0.000470051 13 6 0.000034347 0.000168686 0.000086998 14 6 -0.000056360 0.000248731 0.000028861 15 6 -0.000242277 -0.000097825 -0.000195702 16 6 0.000119447 0.000156034 -0.000067041 17 6 0.000125909 -0.000096230 -0.000150828 18 6 0.000104179 0.000186763 0.000007739 19 6 0.000151724 0.000119952 0.000180503 20 6 -0.000333002 0.000182880 0.000133428 21 6 0.000032160 -0.000247926 0.000054320 22 6 -0.000008305 -0.000005194 -0.000105456 23 6 -0.000090936 0.000012175 -0.000238718 24 6 0.000143461 -0.000154335 0.000211450 25 6 -0.000018092 0.000050930 0.000085901 26 6 0.000020344 -0.000260369 0.000002978 27 6 -0.000017062 -0.000129945 0.000159321 28 6 0.000014365 -0.000340041 0.000120058 29 6 -0.000025879 0.000303551 -0.000006068 30 6 -0.000005990 0.000069066 0.000043523 31 6 0.000069395 0.000443676 -0.000532568 32 1 -0.000069331 -0.000071243 0.000205769 33 1 0.000044687 0.000089907 -0.000107236 34 1 -0.000006221 0.000084780 0.000058055 35 1 0.000002553 -0.000045120 0.000071027 36 1 -0.000009297 -0.000109367 -0.000002178 37 1 -0.000001739 0.000032944 -0.000084871 38 1 -0.000047988 0.000144014 0.000059198 39 1 0.000024449 0.000015367 -0.000101169 40 1 0.000025872 -0.000071948 -0.000053850 41 1 -0.000033960 0.000000476 0.000101994 42 1 0.000091786 -0.000173278 -0.000025623 43 1 -0.000038774 0.000128497 -0.000129462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474520 RMS 0.000265805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176887 RMS 0.000198160 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.60D-05 DEPred=-5.15D-05 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.7857D-01 1.5984D-01 Trust test= 6.99D-01 RLast= 5.33D-02 DXMaxT set to 3.44D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00328 0.00848 0.01119 0.01206 0.01229 Eigenvalues --- 0.01312 0.01474 0.01629 0.01694 0.01716 Eigenvalues --- 0.01782 0.01841 0.01875 0.02010 0.02090 Eigenvalues --- 0.02122 0.02125 0.02145 0.02170 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02256 Eigenvalues --- 0.02257 0.02259 0.02277 0.02290 0.02347 Eigenvalues --- 0.02362 0.02498 0.02506 0.02547 0.02610 Eigenvalues --- 0.03505 0.04795 0.05512 0.06810 0.06958 Eigenvalues --- 0.07905 0.08195 0.09230 0.11684 0.12637 Eigenvalues --- 0.15733 0.15983 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16021 0.16068 Eigenvalues --- 0.16156 0.17076 0.19201 0.21746 0.22049 Eigenvalues --- 0.22321 0.22980 0.23475 0.23480 0.23576 Eigenvalues --- 0.23750 0.24029 0.24498 0.24911 0.24954 Eigenvalues --- 0.24990 0.24997 0.25196 0.25450 0.25845 Eigenvalues --- 0.26709 0.27913 0.28285 0.31333 0.34390 Eigenvalues --- 0.34831 0.34922 0.35446 0.35592 0.35792 Eigenvalues --- 0.35812 0.35879 0.35907 0.35952 0.36024 Eigenvalues --- 0.36069 0.36304 0.36363 0.36600 0.37841 Eigenvalues --- 0.40207 0.41313 0.42156 0.42774 0.42945 Eigenvalues --- 0.43875 0.44019 0.44928 0.46085 0.46163 Eigenvalues --- 0.46925 0.47251 0.47308 0.47394 0.48662 Eigenvalues --- 0.48942 0.50256 0.51959 0.52358 0.52950 Eigenvalues --- 0.54109 0.54287 0.54675 0.56405 0.56968 Eigenvalues --- 0.60515 0.66602 1.28802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.89545783D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92141 0.19463 -0.02525 -0.09079 Iteration 1 RMS(Cart)= 0.00698182 RMS(Int)= 0.00001245 Iteration 2 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33978 -0.00008 0.00056 -0.00088 -0.00032 3.33946 R2 3.17775 -0.00022 0.00076 -0.00121 -0.00045 3.17730 R3 2.54554 0.00014 -0.00044 0.00066 0.00022 2.54576 R4 2.59576 -0.00015 -0.00041 0.00010 -0.00031 2.59546 R5 1.82422 -0.00042 0.00033 -0.00086 -0.00053 1.82369 R6 2.66023 0.00026 0.00038 -0.00016 0.00021 2.66045 R7 2.56455 0.00024 -0.00008 0.00034 0.00027 2.56482 R8 2.48999 -0.00081 -0.00006 -0.00048 -0.00054 2.48945 R9 2.55455 -0.00076 0.00021 -0.00089 -0.00068 2.55386 R10 2.48898 -0.00012 0.00001 -0.00012 -0.00011 2.48887 R11 2.54025 0.00025 0.00011 0.00004 0.00014 2.54040 R12 2.71888 -0.00008 -0.00019 0.00018 -0.00001 2.71888 R13 2.53022 -0.00002 -0.00013 0.00006 -0.00007 2.53015 R14 2.52339 0.00024 0.00014 0.00016 0.00031 2.52370 R15 2.18987 0.00019 -0.00005 0.00015 0.00010 2.18997 R16 2.03611 -0.00022 0.00010 -0.00043 -0.00033 2.03578 R17 2.03362 -0.00013 0.00015 -0.00038 -0.00023 2.03339 R18 2.91935 0.00012 -0.00022 0.00047 0.00025 2.91960 R19 2.04740 -0.00014 0.00022 -0.00050 -0.00027 2.04713 R20 2.05661 -0.00017 0.00014 -0.00046 -0.00032 2.05629 R21 2.94397 0.00048 -0.00068 0.00202 0.00134 2.94531 R22 2.78003 -0.00012 0.00029 -0.00069 -0.00041 2.77963 R23 2.63525 -0.00017 0.00009 -0.00035 -0.00026 2.63499 R24 2.62712 0.00034 -0.00031 0.00076 0.00044 2.62756 R25 2.61330 -0.00008 0.00012 -0.00024 -0.00012 2.61317 R26 2.03959 -0.00009 0.00008 -0.00024 -0.00016 2.03943 R27 2.63170 0.00018 0.00008 0.00022 0.00030 2.63200 R28 2.60983 0.00002 -0.00051 0.00053 0.00003 2.60986 R29 2.05159 -0.00007 0.00000 -0.00012 -0.00011 2.05148 R30 2.57835 -0.00017 -0.00025 0.00009 -0.00016 2.57819 R31 2.60592 -0.00005 0.00026 -0.00029 -0.00003 2.60589 R32 2.04233 -0.00011 0.00007 -0.00021 -0.00014 2.04219 R33 2.64578 -0.00003 -0.00040 0.00035 -0.00005 2.64574 R34 2.03597 -0.00007 0.00005 -0.00018 -0.00013 2.03584 R35 2.77346 0.00016 -0.00003 0.00027 0.00023 2.77369 R36 2.64000 0.00012 -0.00008 0.00027 0.00019 2.64018 R37 2.64165 0.00011 -0.00003 0.00016 0.00014 2.64179 R38 2.61203 -0.00001 -0.00002 -0.00001 -0.00003 2.61201 R39 2.04188 -0.00016 0.00015 -0.00043 -0.00028 2.04160 R40 2.64064 0.00009 -0.00002 0.00014 0.00012 2.64076 R41 2.04092 -0.00009 0.00010 -0.00027 -0.00017 2.04075 R42 2.64182 0.00006 -0.00005 0.00015 0.00009 2.64192 R43 2.69893 -0.00016 0.00006 -0.00028 -0.00023 2.69871 R44 2.61062 -0.00012 0.00004 -0.00019 -0.00014 2.61048 R45 2.04122 -0.00008 0.00010 -0.00025 -0.00015 2.04106 R46 2.04055 -0.00008 0.00008 -0.00023 -0.00015 2.04040 A1 1.55279 0.00009 -0.00000 0.00008 0.00007 1.55286 A2 1.90459 0.00017 -0.00076 0.00165 0.00089 1.90548 A3 1.79098 -0.00087 0.00050 -0.00235 -0.00185 1.78913 A4 1.78753 -0.00114 0.00060 -0.00297 -0.00237 1.78516 A5 1.91422 0.00068 -0.00043 0.00179 0.00136 1.91558 A6 2.10711 -0.00039 0.00015 -0.00086 -0.00071 2.10640 A7 2.25495 -0.00030 0.00020 -0.00092 -0.00071 2.25424 A8 1.95729 0.00004 0.00021 -0.00020 0.00001 1.95729 A9 2.00767 0.00118 -0.00065 0.00323 0.00258 2.01025 A10 2.15217 -0.00055 0.00028 -0.00144 -0.00116 2.15101 A11 2.12331 -0.00063 0.00037 -0.00178 -0.00141 2.12190 A12 1.92425 0.00015 -0.00003 0.00031 0.00028 1.92453 A13 2.21958 -0.00013 0.00003 -0.00027 -0.00025 2.21934 A14 2.13935 -0.00002 0.00001 -0.00004 -0.00003 2.13932 A15 1.93168 -0.00007 0.00009 -0.00024 -0.00015 1.93153 A16 1.87832 0.00002 0.00025 0.00013 0.00038 1.87869 A17 1.91808 -0.00006 -0.00004 -0.00068 -0.00071 1.91737 A18 1.92668 0.00013 -0.00018 0.00120 0.00102 1.92770 A19 1.88717 0.00003 -0.00032 0.00018 -0.00014 1.88703 A20 1.92222 -0.00006 0.00020 -0.00060 -0.00040 1.92182 A21 1.83285 -0.00008 0.00018 -0.00090 -0.00072 1.83213 A22 1.94887 0.00009 -0.00037 0.00096 0.00059 1.94947 A23 1.96013 -0.00015 0.00080 -0.00159 -0.00080 1.95934 A24 1.91904 0.00001 -0.00048 0.00098 0.00050 1.91954 A25 1.95701 0.00004 0.00028 -0.00031 -0.00004 1.95698 A26 1.84796 0.00009 -0.00043 0.00091 0.00048 1.84844 A27 2.09300 -0.00018 0.00075 -0.00127 -0.00053 2.09248 A28 2.12114 0.00032 -0.00121 0.00197 0.00076 2.12190 A29 2.06582 -0.00014 0.00042 -0.00067 -0.00025 2.06557 A30 2.06758 0.00015 0.00005 0.00030 0.00034 2.06793 A31 2.13935 -0.00011 0.00009 -0.00045 -0.00037 2.13898 A32 2.07436 -0.00004 -0.00020 0.00029 0.00009 2.07445 A33 2.06359 -0.00012 0.00025 -0.00056 -0.00032 2.06327 A34 2.08822 0.00020 -0.00014 0.00064 0.00049 2.08872 A35 2.13024 -0.00008 -0.00010 -0.00014 -0.00025 2.12999 A36 2.07750 0.00004 -0.00069 0.00077 0.00007 2.07758 A37 2.06054 -0.00004 0.00040 -0.00051 -0.00011 2.06043 A38 2.14395 -0.00000 0.00028 -0.00027 0.00000 2.14396 A39 2.07304 -0.00007 0.00144 -0.00152 -0.00008 2.07296 A40 2.04084 0.00022 -0.00011 0.00064 0.00053 2.04137 A41 2.09420 -0.00032 0.00125 -0.00203 -0.00079 2.09341 A42 2.14723 0.00010 -0.00113 0.00125 0.00012 2.14735 A43 2.22722 0.00000 0.00052 -0.00048 0.00005 2.22727 A44 2.04262 0.00001 -0.00027 0.00030 0.00003 2.04265 A45 2.01325 -0.00001 -0.00026 0.00018 -0.00008 2.01317 A46 1.96803 -0.00007 -0.00023 0.00025 0.00001 1.96804 A47 2.19258 0.00004 0.00032 -0.00035 -0.00003 2.19256 A48 2.12127 0.00003 -0.00007 0.00004 -0.00003 2.12124 A49 1.95093 0.00007 -0.00018 0.00037 0.00018 1.95111 A50 2.10161 -0.00008 0.00027 -0.00062 -0.00035 2.10126 A51 2.23061 0.00001 -0.00009 0.00028 0.00018 2.23079 A52 1.99572 -0.00013 0.00021 -0.00048 -0.00027 1.99545 A53 2.09867 0.00011 -0.00023 0.00045 0.00022 2.09889 A54 2.18876 0.00003 0.00003 0.00001 0.00004 2.18880 A55 2.12115 -0.00003 0.00016 -0.00034 -0.00017 2.12098 A56 2.07949 0.00000 -0.00000 0.00006 0.00006 2.07955 A57 2.08254 0.00002 -0.00016 0.00027 0.00012 2.08266 A58 2.10405 -0.00004 0.00009 -0.00018 -0.00009 2.10396 A59 2.10660 0.00007 -0.00018 0.00043 0.00024 2.10684 A60 2.07252 -0.00003 0.00009 -0.00024 -0.00015 2.07237 A61 2.08911 -0.00006 0.00015 -0.00035 -0.00020 2.08891 A62 2.10054 -0.00002 0.00009 -0.00023 -0.00014 2.10039 A63 2.09354 0.00009 -0.00024 0.00058 0.00034 2.09388 A64 2.09751 0.00013 -0.00029 0.00068 0.00039 2.09791 A65 2.09183 0.00007 0.00018 -0.00024 -0.00006 2.09176 A66 2.09385 -0.00020 0.00011 -0.00045 -0.00033 2.09352 A67 2.08869 -0.00010 0.00020 -0.00049 -0.00030 2.08840 A68 2.09293 0.00009 -0.00025 0.00063 0.00037 2.09330 A69 2.10157 0.00000 0.00006 -0.00013 -0.00008 2.10149 A70 2.10446 0.00004 0.00001 0.00006 0.00007 2.10454 A71 2.07823 0.00005 -0.00024 0.00051 0.00027 2.07850 A72 2.10049 -0.00009 0.00023 -0.00058 -0.00035 2.10015 A73 3.14855 -0.00061 -0.00521 -0.00223 -0.00743 3.14112 A74 3.14098 0.00002 0.00000 0.00067 0.00068 3.14165 D1 -0.00613 0.00007 -0.00160 0.00393 0.00233 -0.00380 D2 3.08094 0.00005 -0.00114 0.00265 0.00152 3.08246 D3 0.00237 -0.00009 0.00170 -0.00439 -0.00269 -0.00032 D4 3.13533 -0.00003 0.00047 -0.00152 -0.00105 3.13428 D5 -2.85412 0.00000 0.00144 -0.00159 -0.00015 -2.85427 D6 -0.77502 0.00002 0.00078 -0.00046 0.00033 -0.77470 D7 1.29779 0.00009 0.00052 0.00029 0.00081 1.29860 D8 0.00439 -0.00007 -0.00061 -0.00078 -0.00139 0.00300 D9 3.13651 0.00004 -0.00007 0.00074 0.00067 3.13719 D10 -0.01224 0.00005 0.00029 0.00061 0.00090 -0.01134 D11 3.13144 0.00004 -0.00036 0.00123 0.00086 3.13231 D12 -0.01248 -0.00004 -0.00042 -0.00020 -0.00062 -0.01310 D13 -3.03917 0.00001 0.00021 -0.00029 -0.00008 -3.03926 D14 0.00499 0.00007 0.00065 0.00061 0.00126 0.00625 D15 -3.12731 -0.00004 0.00012 -0.00088 -0.00076 -3.12807 D16 0.01635 0.00000 0.00007 -0.00025 -0.00017 0.01618 D17 -3.12722 0.00002 0.00069 -0.00083 -0.00014 -3.12735 D18 3.03043 -0.00004 -0.00064 -0.00011 -0.00075 3.02968 D19 -0.11314 -0.00003 -0.00001 -0.00070 -0.00071 -0.11385 D20 1.75597 0.00008 -0.00031 0.00135 0.00105 1.75702 D21 -0.35070 -0.00005 -0.00029 -0.00005 -0.00035 -0.35105 D22 -2.44402 0.00004 -0.00067 0.00099 0.00032 -2.44370 D23 -1.24586 0.00007 0.00050 0.00105 0.00155 -1.24431 D24 2.93065 -0.00007 0.00051 -0.00036 0.00015 2.93080 D25 0.83733 0.00002 0.00014 0.00068 0.00082 0.83816 D26 0.00829 -0.00003 0.00104 -0.00231 -0.00127 0.00703 D27 -3.08130 -0.00001 0.00058 -0.00108 -0.00049 -3.08179 D28 -0.00657 -0.00003 0.00027 -0.00110 -0.00083 -0.00740 D29 -3.13903 0.00001 -0.00055 0.00123 0.00068 -3.13835 D30 1.21537 0.00001 -0.00619 -0.00006 -0.00625 1.20912 D31 -0.88361 -0.00006 -0.00561 -0.00119 -0.00680 -0.89041 D32 -2.93451 -0.00020 -0.00494 -0.00277 -0.00771 -2.94222 D33 -2.99014 0.00008 -0.00594 0.00072 -0.00522 -2.99536 D34 1.19407 0.00001 -0.00536 -0.00041 -0.00577 1.18829 D35 -0.85684 -0.00013 -0.00469 -0.00199 -0.00668 -0.86352 D36 -0.88636 0.00011 -0.00600 0.00081 -0.00519 -0.89155 D37 -2.98533 0.00003 -0.00542 -0.00032 -0.00574 -2.99108 D38 1.24695 -0.00011 -0.00475 -0.00190 -0.00665 1.24030 D39 -0.06212 -0.00002 0.00048 -0.00409 -0.00360 -0.06573 D40 -3.11604 0.00000 0.00110 -0.00449 -0.00339 -3.11943 D41 1.96510 -0.00005 0.00019 -0.00401 -0.00382 1.96128 D42 -1.08882 -0.00003 0.00080 -0.00441 -0.00361 -1.09243 D43 -2.20053 0.00005 0.00001 -0.00330 -0.00329 -2.20382 D44 1.02874 0.00007 0.00062 -0.00370 -0.00308 1.02565 D45 0.09344 -0.00005 0.00069 -0.00002 0.00067 0.09411 D46 -3.03184 -0.00006 0.00094 -0.00079 0.00016 -3.03168 D47 -1.96565 0.00012 -0.00027 0.00242 0.00215 -1.96351 D48 1.19226 0.00011 -0.00002 0.00165 0.00163 1.19389 D49 2.22465 0.00003 0.00042 0.00083 0.00125 2.22591 D50 -0.90062 0.00002 0.00068 0.00006 0.00074 -0.89988 D51 -3.08469 0.00000 0.00055 -0.00049 0.00007 -3.08462 D52 -0.01006 0.00004 -0.00064 0.00184 0.00120 -0.00886 D53 -0.02801 0.00000 -0.00012 0.00004 -0.00008 -0.02810 D54 3.04662 0.00004 -0.00131 0.00236 0.00104 3.04766 D55 0.04125 0.00016 -0.00069 0.00397 0.00328 0.04454 D56 3.13685 -0.00002 -0.00041 0.00026 -0.00015 3.13671 D57 -3.01399 0.00019 -0.00011 0.00361 0.00351 -3.01048 D58 0.08161 -0.00000 0.00018 -0.00010 0.00007 0.08169 D59 3.13504 0.00007 -0.00005 0.00133 0.00128 3.13632 D60 -0.05799 -0.00000 -0.00003 -0.00021 -0.00025 -0.05824 D61 0.05787 0.00004 0.00110 -0.00088 0.00022 0.05809 D62 -3.13516 -0.00003 0.00111 -0.00242 -0.00131 -3.13647 D63 -3.09998 -0.00007 0.00004 -0.00100 -0.00096 -3.10094 D64 0.09261 -0.00003 0.00041 -0.00077 -0.00036 0.09225 D65 0.09376 0.00002 0.00001 0.00060 0.00061 0.09437 D66 -2.99684 0.00005 0.00038 0.00083 0.00121 -2.99562 D67 -0.04067 -0.00002 0.00007 -0.00070 -0.00062 -0.04129 D68 3.04736 -0.00006 -0.00031 -0.00094 -0.00126 3.04610 D69 3.04777 -0.00017 0.00009 -0.00330 -0.00321 3.04455 D70 -0.04648 0.00001 -0.00016 0.00045 0.00028 -0.04620 D71 0.09239 0.00003 -0.00045 0.00138 0.00093 0.09332 D72 -3.10821 0.00000 0.00005 0.00000 0.00006 -3.10815 D73 -3.06529 0.00004 -0.00070 0.00214 0.00144 -3.06385 D74 0.01730 0.00001 -0.00020 0.00076 0.00056 0.01787 D75 0.00181 0.00009 -0.00152 0.00417 0.00264 0.00445 D76 3.13372 0.00004 -0.00066 0.00170 0.00105 3.13477 D77 -3.13036 0.00003 -0.00018 0.00104 0.00086 -3.12950 D78 0.00154 -0.00002 0.00069 -0.00142 -0.00074 0.00081 D79 -3.06580 -0.00005 0.00053 -0.00188 -0.00135 -3.06715 D80 0.07603 -0.00004 0.00039 -0.00147 -0.00109 0.07494 D81 0.08600 0.00001 -0.00039 0.00073 0.00033 0.08634 D82 -3.05535 0.00002 -0.00053 0.00113 0.00060 -3.05475 D83 -3.13857 0.00000 -0.00005 0.00018 0.00013 -3.13844 D84 0.00951 -0.00000 0.00004 -0.00011 -0.00006 0.00945 D85 0.00278 -0.00000 0.00009 -0.00022 -0.00013 0.00265 D86 -3.13232 -0.00001 0.00018 -0.00051 -0.00033 -3.13265 D87 3.13879 -0.00001 0.00005 -0.00018 -0.00013 3.13866 D88 -0.00149 -0.00000 -0.00000 -0.00002 -0.00002 -0.00151 D89 -0.00257 0.00000 -0.00008 0.00022 0.00013 -0.00244 D90 3.14034 0.00001 -0.00014 0.00038 0.00023 3.14057 D91 -0.00099 0.00000 -0.00003 0.00009 0.00006 -0.00093 D92 -3.14051 -0.00000 0.00003 -0.00010 -0.00007 -3.14058 D93 3.13424 0.00001 -0.00012 0.00038 0.00025 3.13449 D94 -0.00528 0.00001 -0.00006 0.00018 0.00012 -0.00516 D95 -0.00104 -0.00000 -0.00004 0.00005 0.00001 -0.00103 D96 3.14133 -0.00000 0.00002 -0.00013 -0.00011 3.14122 D97 3.13848 0.00000 -0.00009 0.00024 0.00015 3.13863 D98 -0.00233 0.00000 -0.00004 0.00006 0.00002 -0.00231 D99 0.00125 -0.00000 0.00004 -0.00005 -0.00002 0.00124 D100 -3.14119 -0.00000 0.00006 -0.00014 -0.00008 -3.14127 D101 -3.14112 0.00000 -0.00002 0.00013 0.00011 -3.14101 D102 -0.00038 0.00000 0.00000 0.00004 0.00004 -0.00033 D103 0.00057 -0.00000 0.00002 -0.00008 -0.00006 0.00051 D104 3.14083 -0.00001 0.00008 -0.00024 -0.00016 3.14067 D105 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D106 0.00009 -0.00000 0.00006 -0.00016 -0.00010 -0.00000 Item Value Threshold Converged? Maximum Force 0.001177 0.000002 NO RMS Force 0.000198 0.000001 NO Maximum Displacement 0.044679 0.000006 NO RMS Displacement 0.006983 0.000004 NO Predicted change in Energy=-1.432120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233556 5.339229 7.761155 2 9 0 -0.215736 7.369408 1.451616 3 9 0 3.023018 10.099517 4.846211 4 8 0 2.775612 5.895474 5.088283 5 1 0 1.830626 5.708117 5.031430 6 7 0 4.862658 6.227627 1.513112 7 7 0 4.818602 8.232296 2.550948 8 7 0 4.710048 7.227828 3.448538 9 7 0 1.914205 7.712854 8.766234 10 7 0 -0.153205 9.179832 15.913443 11 6 0 4.911611 7.580100 1.410503 12 6 0 4.726364 6.044645 2.810564 13 6 0 4.457837 7.507920 4.837058 14 6 0 2.966613 7.287563 5.175693 15 6 0 2.070236 8.057095 4.159066 16 6 0 1.276176 7.348904 3.257833 17 6 0 0.544781 8.059295 2.323687 18 6 0 0.526591 9.451820 2.303120 19 6 0 1.347714 10.145807 3.170022 20 6 0 2.114511 9.442757 4.052696 21 6 0 2.615934 7.815890 6.502904 22 6 0 2.246206 7.100908 7.622582 23 6 0 1.782820 5.499501 9.373019 24 6 0 1.659456 6.843024 9.747057 25 6 0 1.273423 7.322890 11.079375 26 6 0 1.086484 6.441711 12.147331 27 6 0 0.719285 6.915306 13.392879 28 6 0 0.534800 8.287134 13.584883 29 6 0 0.721702 9.177262 12.523158 30 6 0 1.088431 8.693642 11.282231 31 6 0 0.154970 8.780212 14.870207 32 1 0 5.025130 8.097480 0.472427 33 1 0 4.639204 5.105739 3.328908 34 1 0 1.257171 6.270393 3.223577 35 1 0 -0.173524 9.943462 1.634805 36 1 0 2.633214 8.889572 6.624462 37 1 0 1.619035 4.626444 9.982579 38 1 0 1.231457 5.378987 12.017711 39 1 0 0.576582 6.231322 14.216301 40 1 0 0.578251 10.236752 12.676405 41 1 0 1.234851 9.371265 10.454455 42 1 0 4.739473 8.537723 5.020662 43 1 0 5.048830 6.841295 5.461870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066183 0.000000 3 F 5.637419 5.428287 0.000000 4 O 2.783429 4.934166 4.218268 0.000000 5 H 2.783851 4.445510 4.554174 0.965057 0.000000 6 N 6.836627 5.205529 5.430042 4.153063 4.673508 7 N 6.496041 5.224718 3.461050 4.009066 4.631660 8 N 5.319632 5.317057 3.611947 2.864607 3.620241 9 N 2.597357 7.626155 4.721463 4.191922 4.239659 10 N 9.322374 14.574841 11.550664 11.685421 11.593385 11 C 7.247362 5.131839 4.660294 4.574552 5.109590 12 C 5.587490 5.293967 4.846363 3.002613 3.664805 13 C 4.266261 5.772581 2.962291 2.343709 3.190503 14 C 3.319336 4.899265 2.831753 1.407847 1.950879 15 C 4.515364 3.609553 2.356152 2.456339 2.517166 16 C 5.023473 2.342785 3.624952 2.776925 2.478960 17 C 6.310054 1.347160 4.082560 4.159534 3.809634 18 C 7.043954 2.369082 3.622012 5.046070 4.812431 19 C 6.705700 3.620178 2.370316 4.876879 4.836438 20 C 5.532249 4.061336 1.373457 3.754026 3.871181 21 C 2.804150 5.808030 2.850492 2.390533 2.687871 22 C 1.767166 6.649367 4.159728 2.855874 2.970966 23 C 1.681356 8.380895 6.571928 4.416038 4.346861 24 C 2.556325 8.521019 6.040061 4.883424 4.853292 25 C 3.983385 9.742357 7.044365 6.339344 6.284553 26 C 4.665811 10.814561 8.392620 7.278853 7.192215 27 C 6.040973 11.986419 9.407014 8.615965 8.520927 28 C 6.744755 12.191050 9.265007 9.106782 9.027294 29 C 6.300229 11.257272 8.067349 8.382485 8.330106 30 C 4.996137 10.004771 6.865965 7.002951 6.966830 31 C 8.166977 13.497644 10.509365 10.529744 10.442563 32 H 8.278067 5.381039 5.210240 5.587064 6.057923 33 H 5.048412 5.676166 5.463706 2.681801 3.339094 34 H 4.733921 2.552868 4.518114 2.433795 1.978216 35 H 8.032755 2.580910 4.533801 6.083593 5.787211 36 H 3.749231 6.098013 2.185885 3.368196 3.647404 37 H 2.412556 9.146998 7.635967 5.186738 5.072343 38 H 4.373106 10.848894 8.770605 7.118156 7.019647 39 H 6.723861 12.839789 10.428163 9.395171 9.284838 40 H 7.133404 11.612406 8.204125 9.014138 8.973439 41 H 4.950616 9.336100 5.931298 6.576540 6.571362 42 H 4.901049 6.217488 2.327199 3.292841 4.058100 43 H 3.933024 6.639028 3.885738 2.490314 3.438926 6 7 8 9 10 6 N 0.000000 7 N 2.257818 0.000000 8 N 2.183933 1.351446 0.000000 9 N 7.969131 6.880052 6.027427 0.000000 10 N 15.532028 14.288910 13.521664 7.583456 0.000000 11 C 1.357242 1.317052 2.078054 7.944108 15.444959 12 C 1.317361 2.204932 1.344321 6.794201 14.329167 13 C 3.584919 2.425112 1.438767 4.685134 12.113764 14 C 4.258280 3.348383 2.454832 3.765689 11.340776 15 C 4.259770 3.189084 2.856771 4.622644 12.015390 16 C 4.142966 3.718717 3.441294 5.557159 12.867007 17 C 4.759842 4.283355 4.393868 6.595586 13.653727 18 C 5.460862 4.468783 4.874366 6.835299 13.630003 19 C 5.518362 4.011464 4.460658 6.128439 12.867814 20 C 4.933443 3.321532 3.465218 5.024950 12.078450 21 C 5.698103 4.543468 3.749705 2.371856 9.903873 22 C 6.703288 5.798166 4.848636 1.338895 8.877920 23 C 8.473117 7.951402 6.830465 2.298778 7.750495 24 C 8.856470 7.980868 7.008961 1.335483 6.838912 25 C 10.275972 9.280592 8.369535 2.431727 5.371378 26 C 11.286804 10.451099 9.456067 3.705772 4.818478 27 C 12.600369 11.665604 10.719784 4.844560 3.498937 28 C 12.988440 11.836455 11.013642 5.044991 2.586978 29 C 12.127200 10.822316 10.102274 4.204882 3.501357 30 C 10.759261 9.505910 8.753941 2.823843 4.819352 31 C 14.390622 13.183846 12.394078 6.441479 1.158882 32 H 2.146106 2.093103 3.116538 8.866399 16.322120 33 H 2.146085 3.226882 2.126638 6.617188 14.068970 34 H 3.990871 4.121321 3.590216 5.764845 13.095293 35 H 6.259821 5.356186 5.874825 7.758318 14.299057 36 H 6.179180 4.669202 4.142600 2.547317 9.702244 37 H 9.209601 8.858247 7.682139 3.330548 7.684355 38 H 11.146856 10.518012 9.431306 4.060195 5.616087 39 H 13.406770 12.572951 11.576843 5.804085 3.479452 40 H 12.611437 11.159001 10.548882 4.841929 3.482889 41 H 10.148451 8.752482 8.108896 2.462101 5.635946 42 H 4.201741 2.489786 2.046526 4.763597 11.958397 43 H 4.000492 3.234401 2.077904 4.637274 11.906523 11 12 13 14 15 11 C 0.000000 12 C 2.086171 0.000000 13 C 3.457225 2.513953 0.000000 14 C 4.247971 3.199282 1.544985 0.000000 15 C 3.981901 3.594917 2.542027 1.558589 0.000000 16 C 4.084418 3.715500 3.555588 2.557250 1.394377 17 C 4.486952 4.667065 4.683274 3.820312 2.386553 18 C 4.850619 5.431799 5.065006 4.346193 2.787945 19 C 4.730764 5.325788 4.405715 3.848780 2.421356 20 C 4.274863 4.462268 3.138470 2.575279 1.390444 21 C 5.590911 4.607017 2.502498 1.470916 2.418583 22 C 6.776721 5.515650 3.579960 2.557556 3.597388 23 C 8.804538 7.213005 5.635992 4.713393 5.814568 24 C 8.978749 7.626157 5.690440 4.775316 5.733092 25 C 10.333909 9.051517 7.010082 6.141792 7.004616 26 C 11.454563 10.029039 8.120524 7.270082 8.209118 27 C 12.711998 11.349014 9.355748 8.527086 9.401704 28 C 12.956539 11.776413 9.618826 8.810637 9.552827 29 C 11.983212 10.962896 8.707556 7.911752 8.545838 30 C 10.644609 9.592752 7.368791 6.541745 7.218630 31 C 14.325835 13.183928 10.990790 10.203770 10.905030 32 H 1.077291 3.125745 4.440654 5.197516 4.724864 33 H 3.142761 1.076021 2.842162 3.311878 3.999907 34 H 4.284566 3.500977 3.791973 2.787039 2.174516 35 H 5.611986 6.371191 6.134801 5.426983 3.868427 36 H 5.838766 5.198145 2.903967 2.185525 2.662356 37 H 9.646017 7.943840 6.545082 5.657180 6.773940 38 H 11.441210 9.870614 8.154977 7.312088 8.344705 39 H 13.586764 12.138632 10.230544 9.410658 10.330170 40 H 12.359465 11.494148 9.162591 8.406109 8.917510 41 H 9.925720 9.038038 6.739053 5.933476 6.485124 42 H 3.738974 3.331688 1.083293 2.174849 2.845730 43 H 4.120465 2.787124 1.088141 2.148646 3.470949 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428088 1.392795 0.000000 19 C 2.799195 2.390505 1.381079 0.000000 20 C 2.391409 2.714313 2.362751 1.364321 0.000000 21 C 3.541682 4.670630 4.967878 4.259695 2.983562 22 C 4.478113 5.647269 6.064697 5.468455 4.271497 23 C 6.408781 7.601209 8.196488 7.762387 6.630620 24 C 6.520188 7.604488 7.968777 7.366339 6.276259 25 C 7.821586 8.816762 9.061609 8.398348 7.387522 26 C 8.937682 9.970658 10.309352 9.714971 8.694035 27 C 10.159591 11.129518 11.377776 10.739546 9.776179 28 C 10.396051 11.263505 11.341725 10.610599 9.731060 29 C 9.460263 10.262084 10.225587 9.423965 8.588313 30 C 8.138460 8.997415 9.028562 8.245238 7.340313 31 C 11.753849 12.573259 12.590506 11.839840 11.013505 32 H 4.730065 4.847902 5.042077 4.999606 4.806226 33 H 4.043117 5.147646 6.070770 6.021747 5.070273 34 H 1.079222 2.125435 3.391528 3.876841 3.389154 35 H 3.386381 2.130869 1.085594 2.170713 3.366304 36 H 3.943273 4.852585 4.840247 3.894072 2.681240 37 H 7.263027 8.461509 9.135195 8.771997 7.655448 38 H 8.978754 10.081155 10.557371 10.050755 8.985292 39 H 11.037502 12.032322 12.340907 11.744706 10.769280 40 H 9.876045 10.579283 10.403068 9.537907 8.795389 41 H 7.475495 8.264796 8.182444 7.326365 6.462308 42 H 4.063901 5.009792 5.095978 4.185073 2.940489 43 H 4.398678 5.623004 6.102720 5.465403 4.166966 21 22 23 24 25 21 C 0.000000 22 C 1.378977 0.000000 23 C 3.781176 2.417283 0.000000 24 C 3.519353 2.219047 1.400064 0.000000 25 C 4.794734 3.597916 2.548703 1.467776 0.000000 26 C 6.007258 4.717293 3.011553 2.500133 1.397123 27 C 7.202782 5.971788 4.392594 3.765788 2.413605 28 C 7.396459 6.315462 5.202715 4.251965 2.784402 29 C 6.456385 5.536335 4.957346 3.746303 2.414043 30 C 5.093690 4.155752 3.785473 2.471359 1.397975 31 C 8.774851 7.727962 6.605455 5.680039 4.212497 32 H 6.500014 7.735651 9.822556 9.945863 11.277529 33 H 4.638188 5.304976 6.696660 7.286267 8.735787 34 H 3.871535 4.584670 6.219825 6.560910 7.926007 35 H 6.000502 7.056109 9.135426 8.875875 9.907621 36 H 1.080680 2.084548 4.446383 3.858388 4.914242 37 H 4.824367 3.476479 1.077320 2.229425 2.931421 38 H 6.186143 4.828238 2.704241 2.735408 2.158933 39 H 8.134267 6.857182 5.044597 4.639067 3.393731 40 H 6.937207 6.177112 5.899567 4.611667 3.394755 41 H 4.465572 3.767873 4.057134 2.659456 2.141928 42 H 2.688402 3.879537 6.075821 5.890443 7.085007 43 H 2.820031 3.548349 5.269186 5.463578 6.785426 26 27 28 29 30 26 C 0.000000 27 C 1.382214 0.000000 28 C 2.403434 1.397430 0.000000 29 C 2.785239 2.423400 1.398042 0.000000 30 C 2.412384 2.784525 2.402907 1.381404 0.000000 31 C 3.708148 2.445163 1.428095 2.446931 3.708425 32 H 12.432132 13.670257 13.861296 12.841556 11.519761 33 H 9.600585 10.950973 11.495756 10.791587 9.419999 34 H 8.927031 10.203918 10.580441 9.758014 8.416800 35 H 11.151820 12.174527 12.085094 10.951927 9.809557 36 H 6.235903 7.305636 7.294774 6.207355 4.911166 37 H 2.874884 4.204591 5.249076 5.288639 4.302643 38 H 1.080370 2.124543 3.376192 3.865517 3.398283 39 H 2.141238 1.079918 2.150999 3.400935 3.864424 40 H 3.865302 3.400768 2.151332 1.080084 2.141306 41 H 3.386759 3.864178 3.385999 2.140208 1.079734 42 H 8.278105 9.428052 9.544000 8.534573 7.249943 43 H 7.781726 9.036113 9.404800 8.604799 7.279599 31 32 33 34 35 31 C 0.000000 32 H 15.214489 0.000000 33 H 12.915560 4.154388 0.000000 34 H 11.964867 5.010448 3.578500 0.000000 35 H 13.290482 5.637799 7.031066 4.250001 0.000000 36 H 8.610805 6.648024 5.403894 4.507729 5.821094 37 H 6.579224 10.681413 7.322738 6.965460 10.058294 38 H 4.567701 12.452941 9.337167 8.839234 11.428610 39 H 2.664994 14.565926 11.675066 11.013842 13.139127 40 H 2.667103 13.163902 11.410273 10.273700 11.071048 41 H 4.584141 10.753122 8.975397 7.867751 8.949701 42 H 10.866922 4.578413 3.827610 4.527332 6.130063 43 H 10.780820 5.145202 2.780193 4.439883 7.179334 36 37 38 39 40 36 H 0.000000 37 H 5.520849 0.000000 38 H 6.586066 2.204155 0.000000 39 H 8.302532 4.646153 2.447271 0.000000 40 H 6.531752 6.309951 4.945547 4.291241 0.000000 41 H 4.105642 4.783680 4.287431 4.944092 2.473308 42 H 2.670637 7.046692 8.440526 10.354174 8.877661 43 H 3.373760 6.091460 7.725913 9.849525 9.141375 41 42 43 41 H 0.000000 42 H 6.519454 0.000000 43 H 6.772968 1.779953 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3349084 0.0585119 0.0557054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.3657897367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.3305985988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000419 0.001607 -0.001774 Rot= 1.000000 -0.000055 -0.000001 -0.000008 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1186 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2660 2477. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284350 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000126908 0.000017513 0.000117091 2 9 -0.000020891 -0.000054242 0.000014983 3 9 0.000047897 0.000012928 -0.000066369 4 8 -0.000191540 -0.000172459 0.000150189 5 1 0.000139570 0.000015301 -0.000060738 6 7 0.000057532 -0.000162778 -0.000075200 7 7 0.000019499 0.000110176 0.000054802 8 7 0.000009198 0.000050336 -0.000181864 9 7 -0.000028918 -0.000018906 -0.000075123 10 7 -0.000027096 0.000033477 0.000053501 11 6 -0.000072540 -0.000021513 0.000210992 12 6 -0.000051145 0.000011190 -0.000073194 13 6 -0.000016774 -0.000052186 0.000053558 14 6 -0.000124452 0.000305260 -0.000079821 15 6 0.000029078 -0.000126590 -0.000039156 16 6 0.000068284 0.000081224 -0.000011185 17 6 -0.000007645 -0.000023092 -0.000080756 18 6 0.000024871 0.000064867 0.000010800 19 6 0.000046583 0.000018732 0.000103658 20 6 -0.000072103 0.000032932 -0.000062436 21 6 0.000038459 -0.000115920 0.000080953 22 6 0.000132822 0.000017385 -0.000074836 23 6 0.000114301 0.000004825 -0.000084353 24 6 -0.000050815 -0.000032738 0.000091010 25 6 -0.000009119 0.000024759 0.000024580 26 6 0.000013315 -0.000078448 -0.000025254 27 6 -0.000020856 -0.000030897 0.000099805 28 6 -0.000011654 0.000002353 -0.000001434 29 6 -0.000006134 0.000087433 -0.000006166 30 6 0.000021274 -0.000000427 -0.000002316 31 6 0.000060475 -0.000067411 -0.000091970 32 1 -0.000012735 -0.000018569 0.000034785 33 1 0.000030882 0.000050853 -0.000033306 34 1 0.000011788 0.000014740 0.000046408 35 1 0.000003203 -0.000020347 0.000015755 36 1 -0.000036154 -0.000031651 -0.000004248 37 1 0.000006037 0.000005471 -0.000021381 38 1 -0.000016544 0.000049840 0.000023726 39 1 0.000008245 0.000009838 -0.000032505 40 1 0.000011320 -0.000028980 -0.000016867 41 1 -0.000008900 -0.000000447 0.000027877 42 1 0.000010675 -0.000023091 -0.000001378 43 1 0.000007615 0.000059259 -0.000012616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305260 RMS 0.000070488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162269 RMS 0.000046094 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.37D-05 DEPred=-1.43D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.7857D-01 7.4716D-02 Trust test= 9.59D-01 RLast= 2.49D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00390 0.00824 0.01085 0.01208 0.01235 Eigenvalues --- 0.01291 0.01465 0.01630 0.01711 0.01740 Eigenvalues --- 0.01820 0.01845 0.01873 0.02062 0.02096 Eigenvalues --- 0.02122 0.02125 0.02145 0.02174 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02251 0.02256 Eigenvalues --- 0.02259 0.02261 0.02279 0.02296 0.02351 Eigenvalues --- 0.02373 0.02498 0.02513 0.02552 0.02672 Eigenvalues --- 0.03576 0.04958 0.05513 0.06684 0.06872 Eigenvalues --- 0.07980 0.08268 0.09216 0.12009 0.12675 Eigenvalues --- 0.15704 0.15983 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16007 0.16020 0.16056 Eigenvalues --- 0.16152 0.17011 0.19297 0.21956 0.22060 Eigenvalues --- 0.22387 0.22966 0.23460 0.23491 0.23509 Eigenvalues --- 0.23744 0.24008 0.24413 0.24908 0.24950 Eigenvalues --- 0.24990 0.24995 0.25256 0.25584 0.25859 Eigenvalues --- 0.27069 0.27911 0.28249 0.31189 0.34466 Eigenvalues --- 0.34833 0.34974 0.35439 0.35582 0.35698 Eigenvalues --- 0.35808 0.35879 0.35917 0.35961 0.35971 Eigenvalues --- 0.36035 0.36305 0.36349 0.36398 0.37810 Eigenvalues --- 0.40178 0.41273 0.42153 0.42681 0.42921 Eigenvalues --- 0.43808 0.44280 0.44902 0.46088 0.46177 Eigenvalues --- 0.46859 0.47142 0.47291 0.47334 0.48793 Eigenvalues --- 0.48986 0.50152 0.51848 0.52267 0.52596 Eigenvalues --- 0.53701 0.54226 0.54578 0.56386 0.56921 Eigenvalues --- 0.60394 0.64916 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.62345819D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89641 0.14670 -0.00696 -0.08318 0.04703 Iteration 1 RMS(Cart)= 0.00504106 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33946 -0.00001 -0.00006 0.00012 0.00006 3.33952 R2 3.17730 -0.00009 -0.00014 -0.00014 -0.00028 3.17702 R3 2.54576 0.00003 0.00005 -0.00002 0.00003 2.54579 R4 2.59546 -0.00000 0.00023 -0.00014 0.00008 2.59554 R5 1.82369 -0.00014 -0.00001 -0.00026 -0.00027 1.82342 R6 2.66045 0.00016 -0.00007 0.00058 0.00051 2.66096 R7 2.56482 0.00006 -0.00002 0.00014 0.00012 2.56494 R8 2.48945 -0.00008 0.00008 -0.00031 -0.00023 2.48922 R9 2.55386 -0.00011 0.00007 -0.00033 -0.00026 2.55360 R10 2.48887 -0.00004 0.00000 -0.00008 -0.00008 2.48879 R11 2.54040 0.00004 -0.00002 0.00015 0.00013 2.54052 R12 2.71888 0.00005 0.00004 0.00002 0.00005 2.71893 R13 2.53015 0.00002 0.00004 0.00002 0.00006 2.53020 R14 2.52370 0.00008 -0.00014 0.00023 0.00008 2.52378 R15 2.18997 0.00007 -0.00000 0.00006 0.00005 2.19002 R16 2.03578 -0.00004 0.00002 -0.00016 -0.00014 2.03564 R17 2.03339 -0.00006 -0.00002 -0.00016 -0.00018 2.03321 R18 2.91960 0.00000 0.00002 0.00001 0.00002 2.91962 R19 2.04713 -0.00002 -0.00005 -0.00003 -0.00008 2.04705 R20 2.05629 -0.00004 0.00001 -0.00016 -0.00015 2.05614 R21 2.94531 -0.00004 -0.00003 -0.00032 -0.00035 2.94496 R22 2.77963 0.00001 0.00001 0.00010 0.00011 2.77974 R23 2.63499 -0.00011 0.00000 -0.00024 -0.00024 2.63475 R24 2.62756 0.00004 0.00012 -0.00007 0.00004 2.62760 R25 2.61317 -0.00000 -0.00001 0.00002 0.00000 2.61318 R26 2.03943 -0.00002 0.00001 -0.00006 -0.00005 2.03938 R27 2.63200 0.00006 -0.00006 0.00025 0.00019 2.63219 R28 2.60986 0.00003 0.00011 -0.00001 0.00010 2.60996 R29 2.05148 -0.00002 0.00001 -0.00008 -0.00007 2.05141 R30 2.57819 -0.00008 0.00006 -0.00024 -0.00018 2.57801 R31 2.60589 -0.00001 -0.00016 0.00007 -0.00009 2.60580 R32 2.04219 -0.00003 -0.00001 -0.00003 -0.00005 2.04214 R33 2.64574 -0.00000 0.00014 -0.00010 0.00003 2.64577 R34 2.03584 -0.00002 -0.00000 -0.00006 -0.00006 2.03578 R35 2.77369 0.00005 -0.00002 0.00018 0.00016 2.77386 R36 2.64018 0.00004 -0.00001 0.00011 0.00010 2.64028 R37 2.64179 0.00001 0.00002 0.00005 0.00007 2.64186 R38 2.61201 0.00002 -0.00002 0.00004 0.00002 2.61203 R39 2.04160 -0.00005 0.00000 -0.00017 -0.00017 2.04144 R40 2.64076 0.00001 0.00001 0.00004 0.00005 2.64081 R41 2.04075 -0.00003 -0.00000 -0.00009 -0.00010 2.04065 R42 2.64192 0.00003 0.00000 0.00007 0.00007 2.64198 R43 2.69871 -0.00005 0.00000 -0.00016 -0.00016 2.69855 R44 2.61048 -0.00002 -0.00002 -0.00007 -0.00009 2.61039 R45 2.04106 -0.00003 0.00000 -0.00009 -0.00009 2.04098 R46 2.04040 -0.00002 -0.00000 -0.00007 -0.00008 2.04032 A1 1.55286 0.00005 -0.00009 0.00021 0.00012 1.55298 A2 1.90548 0.00003 0.00006 0.00015 0.00020 1.90568 A3 1.78913 -0.00014 0.00019 -0.00093 -0.00073 1.78840 A4 1.78516 -0.00012 0.00023 -0.00103 -0.00079 1.78437 A5 1.91558 0.00007 -0.00011 0.00050 0.00039 1.91597 A6 2.10640 -0.00013 0.00000 -0.00055 -0.00055 2.10585 A7 2.25424 0.00006 0.00017 0.00000 0.00017 2.25441 A8 1.95729 0.00005 -0.00014 0.00038 0.00025 1.95754 A9 2.01025 0.00016 -0.00026 0.00121 0.00095 2.01120 A10 2.15101 -0.00008 0.00013 -0.00057 -0.00044 2.15057 A11 2.12190 -0.00008 0.00013 -0.00064 -0.00051 2.12139 A12 1.92453 0.00004 -0.00006 0.00024 0.00018 1.92471 A13 2.21934 -0.00002 0.00003 -0.00018 -0.00014 2.21919 A14 2.13932 -0.00001 0.00002 -0.00006 -0.00004 2.13927 A15 1.93153 -0.00001 -0.00006 -0.00004 -0.00010 1.93143 A16 1.87869 -0.00003 -0.00018 -0.00028 -0.00046 1.87823 A17 1.91737 0.00003 0.00022 0.00026 0.00048 1.91785 A18 1.92770 -0.00001 -0.00021 -0.00002 -0.00023 1.92746 A19 1.88703 0.00004 0.00023 0.00034 0.00057 1.88760 A20 1.92182 -0.00002 0.00000 -0.00026 -0.00026 1.92156 A21 1.83213 0.00010 0.00004 0.00012 0.00016 1.83229 A22 1.94947 0.00001 0.00002 0.00048 0.00050 1.94997 A23 1.95934 -0.00011 -0.00047 -0.00004 -0.00051 1.95883 A24 1.91954 -0.00015 0.00020 -0.00077 -0.00057 1.91898 A25 1.95698 -0.00002 -0.00000 -0.00029 -0.00030 1.95668 A26 1.84844 0.00016 0.00021 0.00046 0.00068 1.84912 A27 2.09248 -0.00004 -0.00020 0.00051 0.00031 2.09279 A28 2.12190 0.00005 0.00036 -0.00062 -0.00026 2.12164 A29 2.06557 -0.00001 -0.00015 0.00003 -0.00012 2.06545 A30 2.06793 0.00005 -0.00005 0.00017 0.00012 2.06804 A31 2.13898 -0.00007 0.00004 -0.00026 -0.00021 2.13877 A32 2.07445 0.00002 0.00001 0.00012 0.00012 2.07457 A33 2.06327 -0.00004 -0.00003 -0.00017 -0.00019 2.06308 A34 2.08872 0.00009 -0.00005 0.00037 0.00032 2.08904 A35 2.12999 -0.00005 0.00010 -0.00027 -0.00017 2.12982 A36 2.07758 0.00001 0.00017 -0.00004 0.00013 2.07771 A37 2.06043 -0.00002 -0.00008 -0.00008 -0.00016 2.06027 A38 2.14396 0.00001 -0.00008 0.00009 0.00002 2.14397 A39 2.07296 -0.00002 -0.00040 0.00013 -0.00027 2.07268 A40 2.04137 0.00002 0.00003 -0.00027 -0.00024 2.04113 A41 2.09341 -0.00005 -0.00035 0.00027 -0.00007 2.09334 A42 2.14735 0.00003 0.00035 -0.00009 0.00026 2.14761 A43 2.22727 0.00007 -0.00041 0.00081 0.00040 2.22767 A44 2.04265 -0.00002 0.00022 -0.00047 -0.00025 2.04240 A45 2.01317 -0.00004 0.00019 -0.00034 -0.00015 2.01302 A46 1.96804 -0.00007 0.00015 -0.00041 -0.00026 1.96778 A47 2.19256 0.00009 -0.00022 0.00064 0.00041 2.19297 A48 2.12124 -0.00002 0.00007 -0.00019 -0.00012 2.12112 A49 1.95111 0.00003 0.00006 0.00007 0.00013 1.95124 A50 2.10126 -0.00003 -0.00002 -0.00011 -0.00013 2.10113 A51 2.23079 -0.00000 -0.00003 0.00002 -0.00001 2.23078 A52 1.99545 -0.00007 0.00001 -0.00026 -0.00024 1.99520 A53 2.09889 0.00003 0.00002 0.00012 0.00014 2.09902 A54 2.18880 0.00004 -0.00003 0.00014 0.00011 2.18891 A55 2.12098 0.00002 -0.00002 0.00007 0.00006 2.12103 A56 2.07955 -0.00002 -0.00001 -0.00007 -0.00008 2.07947 A57 2.08266 0.00000 0.00003 -0.00001 0.00002 2.08268 A58 2.10396 -0.00001 -0.00002 0.00000 -0.00002 2.10394 A59 2.10684 0.00002 0.00002 0.00013 0.00015 2.10700 A60 2.07237 -0.00002 -0.00000 -0.00013 -0.00013 2.07223 A61 2.08891 -0.00003 0.00000 -0.00010 -0.00010 2.08881 A62 2.10039 -0.00000 -0.00002 -0.00003 -0.00005 2.10034 A63 2.09388 0.00003 0.00002 0.00013 0.00015 2.09403 A64 2.09791 0.00004 0.00002 0.00015 0.00017 2.09808 A65 2.09176 -0.00003 0.00001 -0.00010 -0.00009 2.09167 A66 2.09352 -0.00001 -0.00003 -0.00005 -0.00008 2.09344 A67 2.08840 -0.00002 -0.00002 -0.00011 -0.00013 2.08827 A68 2.09330 0.00003 0.00002 0.00014 0.00016 2.09346 A69 2.10149 -0.00000 0.00000 -0.00004 -0.00003 2.10146 A70 2.10454 0.00001 -0.00001 0.00006 0.00006 2.10459 A71 2.07850 0.00001 0.00002 0.00007 0.00009 2.07859 A72 2.10015 -0.00003 -0.00001 -0.00014 -0.00015 2.10000 A73 3.14112 0.00003 -0.00093 0.00103 0.00009 3.14121 A74 3.14165 -0.00002 -0.00018 -0.00093 -0.00111 3.14054 D1 -0.00380 -0.00004 0.00051 -0.00266 -0.00216 -0.00596 D2 3.08246 -0.00003 0.00042 -0.00189 -0.00147 3.08098 D3 -0.00032 0.00004 -0.00049 0.00252 0.00203 0.00170 D4 3.13428 0.00001 -0.00013 0.00062 0.00050 3.13478 D5 -2.85427 0.00007 -0.00024 0.00343 0.00319 -2.85108 D6 -0.77470 -0.00005 0.00004 0.00284 0.00288 -0.77182 D7 1.29860 0.00009 0.00001 0.00373 0.00374 1.30234 D8 0.00300 0.00003 0.00072 0.00004 0.00076 0.00376 D9 3.13719 0.00001 -0.00014 0.00053 0.00039 3.13758 D10 -0.01134 -0.00002 -0.00039 -0.00017 -0.00056 -0.01190 D11 3.13231 0.00001 -0.00008 0.00041 0.00033 3.13263 D12 -0.01310 0.00001 0.00044 -0.00021 0.00023 -0.01287 D13 -3.03926 0.00000 -0.00007 0.00021 0.00014 -3.03912 D14 0.00625 -0.00003 -0.00073 0.00011 -0.00062 0.00563 D15 -3.12807 -0.00000 0.00012 -0.00038 -0.00026 -3.12833 D16 0.01618 0.00001 -0.00002 0.00026 0.00024 0.01642 D17 -3.12735 -0.00002 -0.00032 -0.00029 -0.00060 -3.12796 D18 3.02968 0.00000 0.00052 -0.00024 0.00028 3.02996 D19 -0.11385 -0.00003 0.00023 -0.00079 -0.00056 -0.11442 D20 1.75702 -0.00005 -0.00016 -0.00114 -0.00130 1.75572 D21 -0.35105 -0.00001 0.00024 -0.00091 -0.00067 -0.35172 D22 -2.44370 0.00002 0.00023 -0.00058 -0.00035 -2.44405 D23 -1.24431 -0.00005 -0.00075 -0.00066 -0.00141 -1.24572 D24 2.93080 -0.00001 -0.00035 -0.00043 -0.00077 2.93003 D25 0.83816 0.00001 -0.00036 -0.00010 -0.00046 0.83770 D26 0.00703 0.00003 -0.00037 0.00204 0.00167 0.00870 D27 -3.08179 0.00001 -0.00028 0.00128 0.00100 -3.08079 D28 -0.00740 -0.00000 -0.00000 -0.00010 -0.00010 -0.00750 D29 -3.13835 -0.00001 0.00014 -0.00052 -0.00038 -3.13873 D30 1.20912 0.00008 0.00510 0.00076 0.00586 1.21498 D31 -0.89041 0.00009 0.00495 0.00052 0.00547 -0.88494 D32 -2.94222 -0.00000 0.00456 0.00062 0.00517 -2.93704 D33 -2.99536 0.00003 0.00471 0.00037 0.00508 -2.99029 D34 1.18829 0.00004 0.00455 0.00013 0.00468 1.19298 D35 -0.86352 -0.00005 0.00416 0.00023 0.00439 -0.85913 D36 -0.89155 0.00002 0.00473 0.00025 0.00498 -0.88657 D37 -2.99108 0.00003 0.00457 0.00001 0.00458 -2.98649 D38 1.24030 -0.00006 0.00418 0.00011 0.00429 1.24459 D39 -0.06573 0.00000 -0.00057 -0.00019 -0.00076 -0.06649 D40 -3.11943 0.00002 -0.00074 0.00092 0.00018 -3.11926 D41 1.96128 0.00003 -0.00037 -0.00023 -0.00061 1.96067 D42 -1.09243 0.00005 -0.00055 0.00088 0.00033 -1.09210 D43 -2.20382 0.00003 -0.00014 -0.00073 -0.00087 -2.20469 D44 1.02565 0.00005 -0.00031 0.00038 0.00007 1.02572 D45 0.09411 0.00001 -0.00047 0.00192 0.00145 0.09556 D46 -3.03168 0.00001 -0.00045 0.00155 0.00110 -3.03058 D47 -1.96351 -0.00002 -0.00021 0.00200 0.00179 -1.96171 D48 1.19389 -0.00003 -0.00018 0.00163 0.00144 1.19533 D49 2.22591 0.00007 -0.00058 0.00280 0.00222 2.22813 D50 -0.89988 0.00006 -0.00056 0.00243 0.00187 -0.89801 D51 -3.08462 0.00000 -0.00017 0.00043 0.00026 -3.08436 D52 -0.00886 0.00002 -0.00015 0.00096 0.00080 -0.00806 D53 -0.02810 -0.00002 0.00002 -0.00068 -0.00065 -0.02875 D54 3.04766 0.00000 0.00004 -0.00015 -0.00011 3.04755 D55 0.04454 0.00005 -0.00061 0.00175 0.00114 0.04568 D56 3.13671 0.00000 0.00008 -0.00016 -0.00008 3.13663 D57 -3.01048 0.00007 -0.00078 0.00282 0.00204 -3.00844 D58 0.08169 0.00003 -0.00009 0.00091 0.00082 0.08251 D59 3.13632 0.00002 -0.00029 0.00137 0.00107 3.13740 D60 -0.05824 0.00000 0.00013 0.00001 0.00014 -0.05810 D61 0.05809 0.00001 -0.00031 0.00087 0.00056 0.05865 D62 -3.13647 -0.00001 0.00011 -0.00049 -0.00038 -3.13685 D63 -3.10094 -0.00001 0.00024 -0.00090 -0.00066 -3.10160 D64 0.09225 -0.00001 -0.00004 -0.00046 -0.00050 0.09175 D65 0.09437 0.00001 -0.00019 0.00049 0.00031 0.09468 D66 -2.99562 0.00001 -0.00047 0.00094 0.00047 -2.99516 D67 -0.04129 -0.00001 0.00011 -0.00030 -0.00019 -0.04148 D68 3.04610 -0.00001 0.00041 -0.00078 -0.00036 3.04574 D69 3.04455 -0.00006 0.00075 -0.00239 -0.00164 3.04291 D70 -0.04620 -0.00001 0.00002 -0.00041 -0.00038 -0.04658 D71 0.09332 -0.00003 -0.00010 -0.00092 -0.00102 0.09230 D72 -3.10815 -0.00001 -0.00019 -0.00009 -0.00028 -3.10843 D73 -3.06385 -0.00002 -0.00012 -0.00056 -0.00068 -3.06452 D74 0.01787 -0.00000 -0.00021 0.00027 0.00006 0.01793 D75 0.00445 -0.00003 0.00040 -0.00198 -0.00158 0.00287 D76 3.13477 -0.00003 0.00024 -0.00153 -0.00129 3.13348 D77 -3.12950 0.00000 -0.00000 0.00009 0.00009 -3.12941 D78 0.00081 0.00001 -0.00016 0.00054 0.00038 0.00119 D79 -3.06715 -0.00001 -0.00020 -0.00119 -0.00139 -3.06855 D80 0.07494 -0.00001 -0.00017 -0.00115 -0.00132 0.07362 D81 0.08634 -0.00002 -0.00003 -0.00167 -0.00170 0.08464 D82 -3.05475 -0.00002 -0.00001 -0.00162 -0.00163 -3.05638 D83 -3.13844 0.00000 0.00001 0.00008 0.00009 -3.13835 D84 0.00945 -0.00000 0.00000 -0.00011 -0.00011 0.00934 D85 0.00265 0.00000 -0.00002 0.00003 0.00001 0.00266 D86 -3.13265 -0.00000 -0.00003 -0.00016 -0.00018 -3.13283 D87 3.13866 -0.00000 -0.00001 -0.00006 -0.00007 3.13859 D88 -0.00151 0.00000 -0.00002 0.00004 0.00002 -0.00149 D89 -0.00244 -0.00000 0.00002 -0.00002 -0.00000 -0.00244 D90 3.14057 0.00000 0.00001 0.00008 0.00009 3.14066 D91 -0.00093 -0.00000 0.00001 -0.00002 -0.00002 -0.00095 D92 -3.14058 -0.00000 0.00000 -0.00008 -0.00008 -3.14066 D93 3.13449 0.00000 0.00001 0.00016 0.00018 3.13467 D94 -0.00516 0.00000 0.00001 0.00011 0.00012 -0.00504 D95 -0.00103 0.00000 0.00001 -0.00000 0.00001 -0.00102 D96 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D97 3.13863 0.00000 0.00001 0.00005 0.00007 3.13870 D98 -0.00231 0.00000 0.00001 0.00004 0.00005 -0.00226 D99 0.00124 0.00000 -0.00001 0.00002 0.00001 0.00124 D100 -3.14127 -0.00000 -0.00001 -0.00000 -0.00001 -3.14128 D101 -3.14101 -0.00000 -0.00001 0.00003 0.00002 -3.14099 D102 -0.00033 -0.00000 0.00000 0.00000 0.00001 -0.00033 D103 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00050 D104 3.14067 -0.00000 0.00001 -0.00011 -0.00010 3.14057 D105 -3.14016 0.00000 -0.00001 0.00001 0.00001 -3.14016 D106 -0.00000 -0.00000 0.00000 -0.00009 -0.00009 -0.00009 Item Value Threshold Converged? Maximum Force 0.000162 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.030549 0.000006 NO RMS Displacement 0.005042 0.000004 NO Predicted change in Energy=-2.301580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231228 5.336412 7.763635 2 9 0 -0.211996 7.368028 1.447305 3 9 0 3.025958 10.094657 4.845147 4 8 0 2.772698 5.891362 5.089420 5 1 0 1.827982 5.704548 5.028829 6 7 0 4.860342 6.238535 1.508701 7 7 0 4.816875 8.238642 2.556832 8 7 0 4.708067 7.229552 3.448980 9 7 0 1.911980 7.710777 8.766561 10 7 0 -0.152215 9.184359 15.913371 11 6 0 4.909171 7.591613 1.413437 12 6 0 4.723851 6.049469 2.805137 13 6 0 4.456192 7.503122 4.838891 14 6 0 2.964507 7.283658 5.176124 15 6 0 2.070373 8.053633 4.158143 16 6 0 1.277456 7.346355 3.255381 17 6 0 0.548355 8.057409 2.319944 18 6 0 0.531567 9.450054 2.299566 19 6 0 1.352056 10.143280 3.167759 20 6 0 2.116552 9.439232 4.051482 21 6 0 2.613305 7.812292 6.503137 22 6 0 2.244136 7.097985 7.623372 23 6 0 1.783776 5.498132 9.376113 24 6 0 1.658933 6.841927 9.748752 25 6 0 1.273497 7.322958 11.080918 26 6 0 1.086763 6.442691 12.149730 27 6 0 0.720044 6.917442 13.394992 28 6 0 0.535893 8.289516 13.585729 29 6 0 0.722588 9.178782 12.523198 30 6 0 1.088805 8.693956 11.282642 31 6 0 0.156573 8.783760 14.870662 32 1 0 5.022466 8.113645 0.478003 33 1 0 4.636933 5.108131 3.318898 34 1 0 1.257370 6.267882 3.221389 35 1 0 -0.167209 9.942323 1.630371 36 1 0 2.630027 8.886031 6.624046 37 1 0 1.621445 4.625575 9.986721 38 1 0 1.231300 5.379877 12.021099 39 1 0 0.577447 6.234187 14.218972 40 1 0 0.579393 10.238400 12.675464 41 1 0 1.234952 9.370873 10.454294 42 1 0 4.739138 8.531700 5.027056 43 1 0 5.046427 6.833242 5.460795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070561 0.000000 3 F 5.638268 5.428092 0.000000 4 O 2.784346 4.934972 4.217997 0.000000 5 H 2.788780 4.444772 4.554333 0.964914 0.000000 6 N 6.844725 5.196935 5.419088 4.159367 4.676714 7 N 6.497639 5.222889 3.447979 4.012778 4.633129 8 N 5.323058 5.313465 3.603832 2.868353 3.621664 9 N 2.597189 7.628909 4.722427 4.191953 4.242953 10 N 9.322323 14.579770 11.551407 11.685755 11.597565 11 C 7.251366 5.126157 4.646326 4.579107 5.111340 12 C 5.595383 5.286293 4.838184 3.008312 3.667401 13 C 4.266055 5.771749 2.960011 2.344075 3.190366 14 C 3.320343 4.899120 2.831085 1.408118 1.951146 15 C 4.517602 3.609419 2.356035 2.456818 2.516952 16 C 5.027315 2.342665 3.624607 2.777850 2.478654 17 C 6.314242 1.347175 4.082345 4.160464 3.809391 18 C 7.047478 2.369402 3.621806 5.046805 4.812316 19 C 6.708279 3.620531 2.370220 4.877481 4.836573 20 C 5.534109 4.061251 1.373501 3.754361 3.871221 21 C 2.804429 5.808712 2.851036 2.390392 2.689405 22 C 1.767196 6.652016 4.160507 2.855911 2.974307 23 C 1.681206 8.387230 6.572725 4.416824 4.352407 24 C 2.556323 8.525912 6.041055 4.883996 4.857971 25 C 3.983464 9.747575 7.045444 6.339962 6.289236 26 C 4.665993 10.820579 8.393704 7.279720 7.197326 27 C 6.041152 11.992454 9.408070 8.616772 8.525921 28 C 6.744758 12.196303 9.265890 9.107233 9.031726 29 C 6.300257 11.261780 8.068259 8.382788 8.334132 30 C 4.996163 10.009197 6.867013 7.003287 6.970877 31 C 8.166899 13.502838 10.510127 10.530088 10.446857 32 H 8.281574 5.375415 5.194459 5.591526 6.059579 33 H 5.059171 5.667637 5.458032 2.687670 3.342122 34 H 4.737935 2.552789 4.517599 2.434652 1.977317 35 H 8.036407 2.581184 4.533686 6.084272 5.786972 36 H 3.749333 6.097547 2.186783 3.368008 3.648264 37 H 2.412310 9.154463 7.636707 5.187596 5.078143 38 H 4.373528 10.855458 8.771786 7.119388 7.025189 39 H 6.724015 12.846179 10.429143 9.396030 9.289946 40 H 7.133311 11.616234 8.204889 9.014177 8.976961 41 H 4.950666 9.339748 5.932461 6.576742 6.574899 42 H 4.897789 6.219524 2.326137 3.292743 4.058032 43 H 3.933054 6.636650 3.885634 2.488956 3.437868 6 7 8 9 10 6 N 0.000000 7 N 2.258517 0.000000 8 N 2.184030 1.351308 0.000000 9 N 7.971001 6.875884 6.027134 0.000000 10 N 15.533774 14.282275 13.520527 7.583485 0.000000 11 C 1.357306 1.317010 2.077250 7.941396 15.440290 12 C 1.317241 2.205173 1.344387 6.797435 14.332807 13 C 3.585064 2.424639 1.438795 4.684306 12.112312 14 C 4.258693 3.347231 2.454782 3.765830 11.340860 15 C 4.254180 3.184604 2.852973 4.623867 12.016814 16 C 4.137055 3.716400 3.438054 5.559543 12.870390 17 C 4.749700 4.278928 4.388995 6.598370 13.658041 18 C 5.447716 4.460669 4.867745 6.837590 13.633555 19 C 5.505232 4.000731 4.453281 6.130022 12.869849 20 C 4.923269 3.311666 3.458561 5.026070 12.079598 21 C 5.698270 4.539914 3.749065 2.371760 9.903695 22 C 6.706146 5.795680 4.849104 1.338926 8.878037 23 C 8.479955 7.950641 6.832291 2.298649 7.750617 24 C 8.860674 7.977915 7.009607 1.335527 6.838843 25 C 10.279532 9.276532 8.369676 2.431936 5.371227 26 C 11.292169 10.448104 9.457063 3.706058 4.818382 27 C 12.605035 11.661703 10.720303 4.844840 3.498854 28 C 12.990842 11.830721 11.012912 5.045090 2.586921 29 C 12.127869 10.815521 10.100741 4.204999 3.501227 30 C 10.760275 9.499768 8.752702 2.823991 4.819157 31 C 14.392554 13.177480 12.393001 6.441490 1.158910 32 H 2.145847 2.092707 3.115634 8.862145 16.314850 33 H 2.145819 3.226953 2.126595 6.623908 14.077369 34 H 3.989432 4.122573 3.589417 5.767095 13.098824 35 H 6.245728 5.348079 5.868116 7.760672 14.303105 36 H 6.176593 4.663009 4.140437 2.546994 9.701620 37 H 9.217859 8.858232 7.684399 3.330416 7.684631 38 H 11.154271 10.516712 9.433473 4.060596 5.615869 39 H 13.412465 12.569650 11.577802 5.804317 3.479499 40 H 12.610395 11.150875 10.546427 4.841920 3.482857 41 H 10.147839 8.745400 8.106923 2.462261 5.635649 42 H 4.201443 2.488762 2.046186 4.759268 11.952538 43 H 4.000920 3.234324 2.078208 4.639279 11.908399 11 12 13 14 15 11 C 0.000000 12 C 2.085517 0.000000 13 C 3.456407 2.514140 0.000000 14 C 4.246689 3.200014 1.544997 0.000000 15 C 3.975631 3.590019 2.541380 1.558404 0.000000 16 C 4.079492 3.709752 3.554777 2.557210 1.394251 17 C 4.478329 4.658540 4.682255 3.820241 2.386530 18 C 4.837607 5.421699 5.063733 4.345924 2.787871 19 C 4.716112 5.315993 4.404404 3.848502 2.421460 20 C 4.262826 4.454421 3.137268 2.574946 1.390466 21 C 5.587910 4.608378 2.502306 1.470973 2.419094 22 C 6.775645 5.519398 3.579199 2.557818 3.598787 23 C 8.806530 7.219816 5.634552 4.714036 5.817210 24 C 8.977947 7.631218 5.689339 4.775832 5.735191 25 C 10.332012 9.056227 7.008917 6.142284 7.006690 26 C 11.454205 10.035160 8.119479 7.270786 8.211461 27 C 12.710663 11.354685 9.354608 8.527692 9.403919 28 C 12.952887 11.780405 9.617397 8.810866 9.554561 29 C 11.978036 10.965555 8.706102 7.911839 8.547317 30 C 10.640092 9.595569 7.367450 6.541924 7.220248 31 C 14.321497 13.187617 10.989230 10.203865 10.906593 32 H 1.077214 3.124988 4.439679 5.195807 4.718250 33 H 3.142066 1.075929 2.842363 3.313489 3.995941 34 H 4.284460 3.498208 3.791384 2.786952 2.174255 35 H 5.598440 6.360570 6.133526 5.426648 3.868275 36 H 5.832706 5.197523 2.904152 2.185396 2.662100 37 H 9.649234 7.951575 6.543411 5.657832 6.776831 38 H 11.442945 9.878269 8.154276 7.313143 8.347400 39 H 13.586322 12.145057 10.229408 9.411299 10.332449 40 H 12.352558 11.495522 9.160961 8.405913 8.918575 41 H 9.919815 9.039565 6.737777 5.933541 6.486491 42 H 3.737769 3.331460 1.083253 2.174660 2.847081 43 H 4.120082 2.787629 1.088064 2.149024 3.470325 16 17 18 19 20 16 C 0.000000 17 C 1.382834 0.000000 18 C 2.428062 1.392895 0.000000 19 C 2.799292 2.390728 1.381131 0.000000 20 C 2.391232 2.714203 2.362520 1.364223 0.000000 21 C 3.542528 4.671531 4.968491 4.260165 2.984009 22 C 4.480569 5.650001 6.066962 5.470112 4.272718 23 C 6.413708 7.606950 8.201416 7.765787 6.632851 24 C 6.524096 7.609071 7.972681 7.369028 6.278081 25 C 7.825573 8.821559 9.065712 8.401100 7.389339 26 C 8.942171 9.976066 10.313981 9.718053 8.696054 27 C 10.163975 11.134886 11.382360 10.742522 9.778080 28 C 10.399786 11.268182 11.345674 10.613042 9.732533 29 C 9.463514 10.266169 10.229014 9.426067 8.589584 30 C 8.141777 9.001513 9.032046 8.247495 7.341756 31 C 11.757434 12.577821 12.594324 11.842103 11.014800 32 H 4.725215 4.838758 5.027151 4.982581 4.792834 33 H 4.037296 5.139321 6.061795 6.013816 5.064329 34 H 1.079195 2.125491 3.391573 3.876925 3.388909 35 H 3.386261 2.130831 1.085559 2.170740 3.366072 36 H 3.943089 4.852346 4.839709 3.893560 2.681003 37 H 7.268556 8.468086 9.140885 8.775870 7.657904 38 H 8.983706 10.087021 10.562393 10.054164 8.987593 39 H 11.042068 12.037934 12.345693 11.747781 10.771213 40 H 9.878724 10.582744 10.405913 9.539524 8.796284 41 H 7.478290 8.268268 8.185390 7.328296 6.463583 42 H 4.065356 5.011594 5.097669 4.186467 2.941652 43 H 4.396849 5.621048 6.101233 5.464682 4.166715 21 22 23 24 25 21 C 0.000000 22 C 1.378929 0.000000 23 C 3.781196 2.417346 0.000000 24 C 3.519439 2.219295 1.400082 0.000000 25 C 4.794852 3.598246 2.548868 1.467862 0.000000 26 C 6.007508 4.717716 3.011805 2.500293 1.397175 27 C 7.202976 5.972190 4.392875 3.765937 2.413647 28 C 7.396383 6.315658 5.202873 4.251955 2.784308 29 C 6.456255 5.536526 4.957564 3.746356 2.414074 30 C 5.093633 4.155980 3.785647 2.471412 1.398013 31 C 8.774665 7.728063 6.605543 5.679944 4.212317 32 H 6.495930 7.733497 9.823767 9.943712 11.273942 33 H 4.641868 5.311637 6.706897 7.295036 8.744547 34 H 3.872161 4.586963 6.224970 6.564849 7.930047 35 H 6.001011 7.058392 9.140771 8.880054 9.912091 36 H 1.080654 2.084387 4.446107 3.858130 4.913967 37 H 4.824345 3.476489 1.077288 2.229405 2.931587 38 H 6.186637 4.828844 2.704655 2.735694 2.159000 39 H 8.134448 6.857547 5.044828 4.639163 3.393714 40 H 6.936888 6.177152 5.899694 4.611625 3.394726 41 H 4.465498 3.768102 4.057314 2.659534 2.141985 42 H 2.686174 3.875748 6.070502 5.885355 7.079616 43 H 2.822251 3.549600 5.268503 5.464592 6.786796 26 27 28 29 30 26 C 0.000000 27 C 1.382226 0.000000 28 C 2.403395 1.397454 0.000000 29 C 2.785371 2.423570 1.398077 0.000000 30 C 2.412476 2.784602 2.402809 1.381358 0.000000 31 C 3.708008 2.445044 1.428010 2.446835 3.708235 32 H 12.430248 13.667127 13.855422 12.833946 11.513066 33 H 9.610846 10.960990 11.504240 10.798677 9.427013 34 H 8.931682 10.208470 10.584284 9.761300 8.420098 35 H 11.156916 12.179632 12.089528 10.955748 9.813375 36 H 6.235764 7.305415 7.294261 6.206772 4.910680 37 H 2.875135 4.204936 5.249356 5.288983 4.302887 38 H 1.080282 2.124399 3.376041 3.865561 3.398344 39 H 2.141177 1.079868 2.151070 3.401081 3.864451 40 H 3.865388 3.400921 2.151424 1.080038 2.141206 41 H 3.386844 3.864215 3.385838 2.140042 1.079693 42 H 8.272623 9.422383 9.538175 8.528981 7.244558 43 H 7.782887 9.037487 9.406391 8.606664 7.281410 31 32 33 34 35 31 C 0.000000 32 H 15.207715 0.000000 33 H 12.923897 4.153605 0.000000 34 H 11.968582 5.010883 3.574349 0.000000 35 H 13.294826 5.621809 7.021418 4.249974 0.000000 36 H 8.610174 6.640346 5.405942 4.507434 5.820401 37 H 6.579454 10.684067 7.333886 6.971330 10.064575 38 H 4.567435 12.453493 9.348822 8.844440 11.434114 39 H 2.664987 14.563818 11.685848 11.018633 13.144492 40 H 2.667142 13.154221 11.416156 10.276390 11.074256 41 H 4.583875 10.744871 8.980997 7.870449 8.952889 42 H 10.860939 4.577000 3.827411 4.528577 6.131849 43 H 10.782429 5.144728 2.780543 4.437514 7.177781 36 37 38 39 40 36 H 0.000000 37 H 5.520534 0.000000 38 H 6.586177 2.204513 0.000000 39 H 8.302304 4.646452 2.447042 0.000000 40 H 6.530977 6.310231 4.945545 4.291403 0.000000 41 H 4.105131 4.783916 4.287533 4.944079 2.473046 42 H 2.669135 7.041029 8.435374 10.348408 8.872116 43 H 3.377290 6.090016 7.726904 9.850701 9.143355 41 42 43 41 H 0.000000 42 H 6.514479 0.000000 43 H 6.775097 1.779695 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3353289 0.0584852 0.0556983 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.5396797681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5044790924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000633 -0.001016 0.000801 Rot= 1.000000 0.000029 0.000016 -0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2858 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 321 255. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284441 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067770 0.000021673 0.000006071 2 9 0.000013840 -0.000004880 -0.000024356 3 9 -0.000036531 0.000013987 -0.000020484 4 8 -0.000005589 -0.000043810 0.000023246 5 1 0.000005893 0.000019267 -0.000010224 6 7 -0.000049131 0.000117171 -0.000007064 7 7 -0.000020375 -0.000197253 -0.000098264 8 7 0.000068970 -0.000099500 0.000152138 9 7 0.000041267 0.000025517 0.000021497 10 7 0.000028582 0.000012552 0.000009188 11 6 0.000056928 0.000156113 -0.000254899 12 6 -0.000013506 0.000020528 0.000171519 13 6 -0.000016565 0.000006702 -0.000002266 14 6 -0.000091172 0.000118731 0.000017327 15 6 0.000036272 -0.000086289 0.000011560 16 6 0.000023886 0.000032690 0.000016668 17 6 -0.000045915 0.000029395 0.000007386 18 6 -0.000003036 -0.000005398 0.000009563 19 6 -0.000010231 -0.000026869 0.000028062 20 6 0.000048058 0.000051771 -0.000022723 21 6 -0.000017866 -0.000067563 0.000006369 22 6 -0.000047626 -0.000037666 -0.000021839 23 6 -0.000056378 0.000008360 -0.000073382 24 6 0.000015440 0.000006436 0.000043966 25 6 0.000010231 0.000014972 -0.000006731 26 6 0.000002170 0.000004289 -0.000044964 27 6 -0.000003264 0.000029119 0.000024361 28 6 0.000028911 -0.000004030 -0.000004692 29 6 -0.000005509 0.000005273 0.000023749 30 6 0.000019494 -0.000041402 -0.000021094 31 6 -0.000048816 -0.000021874 0.000002604 32 1 0.000006164 0.000006081 -0.000035480 33 1 -0.000006816 -0.000012023 0.000039699 34 1 -0.000007047 -0.000012578 0.000025069 35 1 -0.000003505 -0.000001413 -0.000009249 36 1 -0.000013320 -0.000006927 0.000017904 37 1 0.000002640 -0.000013973 0.000000382 38 1 -0.000003119 -0.000008403 -0.000004523 39 1 0.000002634 0.000000407 0.000000946 40 1 0.000005185 -0.000002985 0.000002658 41 1 0.000003544 0.000003550 -0.000005317 42 1 0.000028692 -0.000002961 -0.000002948 43 1 -0.000011253 -0.000006786 0.000008566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254899 RMS 0.000049901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215797 RMS 0.000042452 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.10D-07 DEPred=-2.30D-06 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.83D-02 DXMaxT set to 3.44D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00468 0.00709 0.01061 0.01206 0.01239 Eigenvalues --- 0.01298 0.01466 0.01630 0.01710 0.01767 Eigenvalues --- 0.01834 0.01845 0.01893 0.02078 0.02119 Eigenvalues --- 0.02125 0.02131 0.02148 0.02180 0.02184 Eigenvalues --- 0.02191 0.02224 0.02225 0.02247 0.02256 Eigenvalues --- 0.02259 0.02273 0.02275 0.02282 0.02355 Eigenvalues --- 0.02387 0.02502 0.02532 0.02554 0.02749 Eigenvalues --- 0.03627 0.05354 0.05537 0.06368 0.07093 Eigenvalues --- 0.07997 0.08245 0.09179 0.11869 0.12667 Eigenvalues --- 0.15750 0.15946 0.15988 0.15996 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16027 0.16063 Eigenvalues --- 0.16201 0.16909 0.19171 0.22006 0.22047 Eigenvalues --- 0.22629 0.22913 0.23285 0.23487 0.23583 Eigenvalues --- 0.23737 0.23966 0.24791 0.24948 0.24961 Eigenvalues --- 0.24991 0.25088 0.25491 0.25766 0.25846 Eigenvalues --- 0.27254 0.27901 0.28503 0.32634 0.34766 Eigenvalues --- 0.34970 0.35362 0.35460 0.35632 0.35682 Eigenvalues --- 0.35821 0.35879 0.35920 0.35960 0.35997 Eigenvalues --- 0.36141 0.36306 0.36390 0.37137 0.37956 Eigenvalues --- 0.40468 0.41278 0.42170 0.42328 0.42925 Eigenvalues --- 0.43791 0.44409 0.44869 0.46070 0.46283 Eigenvalues --- 0.46777 0.47046 0.47285 0.47332 0.48959 Eigenvalues --- 0.49013 0.49702 0.51969 0.52401 0.52574 Eigenvalues --- 0.53591 0.54215 0.54562 0.56398 0.56992 Eigenvalues --- 0.60851 0.69035 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.00535525D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86400 0.37605 -0.19509 -0.04412 0.00934 RFO-DIIS coefs: -0.01019 Iteration 1 RMS(Cart)= 0.00319286 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33952 -0.00004 0.00003 -0.00006 -0.00003 3.33949 R2 3.17702 -0.00004 0.00004 -0.00010 -0.00006 3.17696 R3 2.54579 0.00001 -0.00003 0.00002 -0.00002 2.54577 R4 2.59554 -0.00003 -0.00008 0.00010 0.00002 2.59556 R5 1.82342 -0.00001 -0.00003 0.00001 -0.00001 1.82341 R6 2.66096 0.00002 0.00007 0.00004 0.00011 2.66107 R7 2.56494 -0.00000 0.00003 -0.00002 0.00001 2.56495 R8 2.48922 0.00019 -0.00012 0.00024 0.00012 2.48934 R9 2.55360 0.00013 -0.00009 0.00019 0.00010 2.55370 R10 2.48879 0.00002 -0.00002 0.00002 0.00001 2.48880 R11 2.54052 -0.00012 0.00005 -0.00013 -0.00008 2.54045 R12 2.71893 0.00004 -0.00005 0.00010 0.00004 2.71897 R13 2.53020 0.00001 -0.00004 0.00006 0.00003 2.53023 R14 2.52378 0.00000 0.00004 -0.00004 -0.00001 2.52378 R15 2.19002 0.00001 0.00001 -0.00000 0.00000 2.19003 R16 2.03564 0.00003 -0.00004 0.00008 0.00004 2.03568 R17 2.03321 0.00003 -0.00001 0.00003 0.00003 2.03324 R18 2.91962 0.00006 0.00002 0.00008 0.00010 2.91973 R19 2.04705 0.00001 -0.00003 0.00003 0.00001 2.04706 R20 2.05614 0.00000 -0.00003 0.00004 0.00001 2.05615 R21 2.94496 -0.00004 0.00020 -0.00044 -0.00024 2.94471 R22 2.77974 -0.00005 -0.00002 0.00000 -0.00002 2.77972 R23 2.63475 -0.00002 -0.00001 -0.00003 -0.00005 2.63471 R24 2.62760 0.00005 0.00008 -0.00003 0.00005 2.62765 R25 2.61318 0.00002 -0.00001 0.00004 0.00003 2.61321 R26 2.03938 0.00001 -0.00001 0.00003 0.00002 2.03941 R27 2.63219 -0.00003 0.00005 -0.00008 -0.00003 2.63216 R28 2.60996 0.00000 -0.00007 0.00008 0.00001 2.60997 R29 2.05141 0.00001 -0.00002 0.00002 0.00001 2.05141 R30 2.57801 -0.00001 -0.00005 0.00002 -0.00004 2.57797 R31 2.60580 -0.00006 -0.00000 -0.00009 -0.00009 2.60571 R32 2.04214 -0.00000 -0.00002 0.00001 -0.00001 2.04213 R33 2.64577 0.00002 -0.00005 0.00008 0.00003 2.64580 R34 2.03578 0.00001 -0.00002 0.00003 0.00002 2.03579 R35 2.77386 -0.00003 0.00003 -0.00006 -0.00003 2.77383 R36 2.64028 -0.00002 0.00002 -0.00004 -0.00002 2.64025 R37 2.64186 -0.00003 0.00003 -0.00006 -0.00003 2.64183 R38 2.61203 0.00003 -0.00002 0.00006 0.00004 2.61207 R39 2.04144 0.00001 -0.00002 0.00002 0.00000 2.04144 R40 2.64081 -0.00002 0.00002 -0.00004 -0.00002 2.64078 R41 2.04065 -0.00000 -0.00001 0.00001 -0.00000 2.04065 R42 2.64198 -0.00000 0.00001 -0.00001 0.00000 2.64198 R43 2.69855 0.00001 -0.00002 0.00003 0.00001 2.69855 R44 2.61039 0.00003 -0.00003 0.00005 0.00003 2.61042 R45 2.04098 -0.00000 -0.00000 -0.00000 -0.00001 2.04097 R46 2.04032 0.00001 -0.00001 0.00002 0.00001 2.04033 A1 1.55298 -0.00002 -0.00003 0.00000 -0.00002 1.55295 A2 1.90568 -0.00003 0.00004 -0.00020 -0.00017 1.90552 A3 1.78840 0.00013 -0.00025 0.00050 0.00025 1.78865 A4 1.78437 0.00020 -0.00036 0.00074 0.00038 1.78475 A5 1.91597 -0.00009 0.00020 -0.00041 -0.00021 1.91576 A6 2.10585 0.00016 -0.00010 0.00030 0.00021 2.10606 A7 2.25441 -0.00006 -0.00012 0.00008 -0.00004 2.25437 A8 1.95754 -0.00004 -0.00002 -0.00000 -0.00002 1.95752 A9 2.01120 -0.00022 0.00037 -0.00078 -0.00041 2.01079 A10 2.15057 0.00010 -0.00016 0.00033 0.00017 2.15074 A11 2.12139 0.00012 -0.00021 0.00045 0.00024 2.12163 A12 1.92471 -0.00002 0.00003 -0.00004 -0.00001 1.92470 A13 2.21919 0.00004 -0.00004 0.00013 0.00009 2.21928 A14 2.13927 -0.00002 0.00001 -0.00009 -0.00007 2.13920 A15 1.93143 -0.00001 -0.00004 0.00003 -0.00001 1.93142 A16 1.87823 0.00002 0.00019 -0.00009 0.00010 1.87834 A17 1.91785 -0.00002 -0.00022 0.00012 -0.00010 1.91775 A18 1.92746 0.00004 0.00021 -0.00004 0.00017 1.92763 A19 1.88760 -0.00003 -0.00012 0.00001 -0.00011 1.88749 A20 1.92156 -0.00001 -0.00002 -0.00003 -0.00005 1.92151 A21 1.83229 -0.00002 -0.00017 0.00002 -0.00015 1.83215 A22 1.94997 -0.00002 0.00002 -0.00013 -0.00012 1.94985 A23 1.95883 -0.00005 -0.00014 -0.00042 -0.00056 1.95827 A24 1.91898 0.00002 0.00019 -0.00003 0.00017 1.91914 A25 1.95668 0.00002 0.00009 0.00008 0.00017 1.95686 A26 1.84912 0.00005 0.00002 0.00046 0.00048 1.84960 A27 2.09279 -0.00008 -0.00005 -0.00001 -0.00006 2.09273 A28 2.12164 0.00010 0.00007 0.00007 0.00014 2.12178 A29 2.06545 -0.00002 -0.00002 -0.00005 -0.00006 2.06538 A30 2.06804 0.00003 0.00006 0.00001 0.00008 2.06812 A31 2.13877 -0.00003 -0.00002 -0.00007 -0.00009 2.13868 A32 2.07457 0.00000 -0.00005 0.00006 0.00001 2.07459 A33 2.06308 0.00001 -0.00001 0.00003 0.00001 2.06309 A34 2.08904 0.00001 0.00003 0.00001 0.00004 2.08908 A35 2.12982 -0.00001 -0.00003 -0.00002 -0.00005 2.12978 A36 2.07771 -0.00001 -0.00008 0.00007 -0.00001 2.07770 A37 2.06027 -0.00000 0.00005 -0.00008 -0.00003 2.06024 A38 2.14397 0.00001 0.00003 0.00002 0.00004 2.14402 A39 2.07268 0.00003 0.00017 -0.00013 0.00004 2.07272 A40 2.04113 0.00005 0.00013 -0.00007 0.00005 2.04119 A41 2.09334 -0.00003 -0.00005 0.00002 -0.00002 2.09332 A42 2.14761 -0.00002 -0.00010 0.00009 -0.00001 2.14760 A43 2.22767 -0.00016 -0.00006 -0.00032 -0.00038 2.22729 A44 2.04240 0.00010 0.00005 0.00020 0.00025 2.04265 A45 2.01302 0.00006 0.00001 0.00012 0.00013 2.01315 A46 1.96778 0.00004 0.00003 0.00001 0.00003 1.96782 A47 2.19297 -0.00010 -0.00005 -0.00012 -0.00017 2.19280 A48 2.12112 0.00006 0.00002 0.00012 0.00013 2.12125 A49 1.95124 0.00002 0.00001 0.00004 0.00005 1.95129 A50 2.10113 -0.00002 -0.00001 -0.00002 -0.00003 2.10110 A51 2.23078 -0.00000 0.00001 -0.00002 -0.00001 2.23076 A52 1.99520 -0.00000 0.00001 -0.00005 -0.00003 1.99517 A53 2.09902 -0.00000 -0.00000 0.00001 0.00000 2.09903 A54 2.18891 0.00000 -0.00001 0.00004 0.00003 2.18894 A55 2.12103 -0.00001 -0.00002 0.00004 0.00002 2.12105 A56 2.07947 0.00001 0.00002 -0.00003 -0.00001 2.07946 A57 2.08268 0.00000 -0.00000 -0.00001 -0.00001 2.08267 A58 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A59 2.10700 -0.00000 0.00001 -0.00001 0.00000 2.10700 A60 2.07223 0.00000 -0.00001 0.00001 -0.00000 2.07223 A61 2.08881 0.00000 -0.00001 0.00002 0.00001 2.08882 A62 2.10034 -0.00000 -0.00001 0.00001 0.00001 2.10035 A63 2.09403 -0.00000 0.00002 -0.00004 -0.00002 2.09401 A64 2.09808 -0.00001 0.00002 -0.00004 -0.00002 2.09805 A65 2.09167 -0.00000 -0.00001 0.00002 0.00000 2.09167 A66 2.09344 0.00001 -0.00001 0.00003 0.00002 2.09346 A67 2.08827 0.00000 -0.00001 0.00002 0.00001 2.08828 A68 2.09346 -0.00000 0.00002 -0.00003 -0.00002 2.09344 A69 2.10146 0.00000 -0.00001 0.00001 0.00001 2.10146 A70 2.10459 -0.00000 0.00000 0.00000 0.00001 2.10460 A71 2.07859 -0.00000 0.00001 -0.00002 -0.00002 2.07858 A72 2.10000 0.00000 -0.00001 0.00002 0.00001 2.10001 A73 3.14121 0.00002 0.00002 0.00016 0.00018 3.14139 A74 3.14054 0.00005 0.00033 0.00086 0.00119 3.14173 D1 -0.00596 0.00005 0.00079 0.00019 0.00098 -0.00497 D2 3.08098 0.00003 0.00055 0.00033 0.00088 3.08186 D3 0.00170 -0.00004 -0.00085 -0.00014 -0.00098 0.00072 D4 3.13478 -0.00001 -0.00031 0.00012 -0.00020 3.13458 D5 -2.85108 0.00000 -0.00006 0.00081 0.00075 -2.85033 D6 -0.77182 0.00001 0.00008 0.00072 0.00080 -0.77102 D7 1.30234 0.00001 0.00002 0.00092 0.00095 1.30329 D8 0.00376 -0.00002 -0.00046 0.00030 -0.00016 0.00360 D9 3.13758 -0.00001 0.00008 -0.00016 -0.00008 3.13750 D10 -0.01190 0.00002 0.00031 -0.00018 0.00013 -0.01177 D11 3.13263 0.00000 0.00008 -0.00012 -0.00004 3.13259 D12 -0.01287 -0.00001 -0.00018 0.00015 -0.00003 -0.01290 D13 -3.03912 0.00002 -0.00007 0.00039 0.00032 -3.03879 D14 0.00563 0.00002 0.00040 -0.00029 0.00012 0.00575 D15 -3.12833 0.00000 -0.00013 0.00017 0.00004 -3.12829 D16 0.01642 -0.00001 -0.00009 0.00001 -0.00008 0.01634 D17 -3.12796 0.00000 0.00013 -0.00004 0.00009 -3.12787 D18 3.02996 -0.00002 -0.00021 -0.00024 -0.00045 3.02951 D19 -0.11442 -0.00000 0.00001 -0.00030 -0.00028 -0.11470 D20 1.75572 0.00003 0.00041 -0.00046 -0.00005 1.75567 D21 -0.35172 -0.00003 0.00006 -0.00037 -0.00032 -0.35203 D22 -2.44405 -0.00002 0.00009 -0.00035 -0.00026 -2.44431 D23 -1.24572 0.00005 0.00052 -0.00013 0.00038 -1.24533 D24 2.93003 -0.00000 0.00017 -0.00005 0.00012 2.93015 D25 0.83770 0.00000 0.00020 -0.00003 0.00017 0.83787 D26 0.00870 -0.00003 -0.00050 -0.00020 -0.00069 0.00800 D27 -3.08079 -0.00002 -0.00027 -0.00032 -0.00059 -3.08138 D28 -0.00750 -0.00000 -0.00016 0.00009 -0.00007 -0.00757 D29 -3.13873 0.00000 0.00017 -0.00007 0.00010 -3.13862 D30 1.21498 -0.00003 -0.00260 0.00003 -0.00256 1.21242 D31 -0.88494 -0.00001 -0.00262 0.00019 -0.00243 -0.88737 D32 -2.93704 -0.00010 -0.00283 -0.00041 -0.00324 -2.94028 D33 -2.99029 0.00001 -0.00226 -0.00008 -0.00233 -2.99262 D34 1.19298 0.00003 -0.00228 0.00008 -0.00220 1.19078 D35 -0.85913 -0.00006 -0.00249 -0.00052 -0.00301 -0.86214 D36 -0.88657 0.00001 -0.00223 -0.00013 -0.00236 -0.88893 D37 -2.98649 0.00003 -0.00225 0.00002 -0.00222 -2.98872 D38 1.24459 -0.00006 -0.00246 -0.00058 -0.00304 1.24155 D39 -0.06649 -0.00000 -0.00123 0.00063 -0.00060 -0.06709 D40 -3.11926 -0.00001 -0.00120 0.00038 -0.00082 -3.12008 D41 1.96067 -0.00002 -0.00131 0.00056 -0.00075 1.95992 D42 -1.09210 -0.00003 -0.00128 0.00031 -0.00097 -1.09307 D43 -2.20469 0.00004 -0.00108 0.00092 -0.00016 -2.20485 D44 1.02572 0.00004 -0.00105 0.00067 -0.00039 1.02533 D45 0.09556 -0.00001 0.00001 -0.00001 -0.00000 0.09556 D46 -3.03058 -0.00001 -0.00001 -0.00014 -0.00015 -3.03073 D47 -1.96171 0.00004 0.00026 0.00019 0.00045 -1.96127 D48 1.19533 0.00003 0.00024 0.00006 0.00030 1.19563 D49 2.22813 -0.00003 -0.00004 -0.00012 -0.00016 2.22797 D50 -0.89801 -0.00004 -0.00006 -0.00025 -0.00031 -0.89832 D51 -3.08436 -0.00001 0.00007 -0.00027 -0.00020 -3.08456 D52 -0.00806 -0.00001 -0.00000 -0.00013 -0.00013 -0.00819 D53 -0.02875 0.00000 0.00005 -0.00002 0.00003 -0.02872 D54 3.04755 0.00001 -0.00002 0.00012 0.00010 3.04765 D55 0.04568 -0.00001 0.00039 -0.00049 -0.00010 0.04558 D56 3.13663 0.00001 -0.00014 0.00057 0.00043 3.13706 D57 -3.00844 -0.00001 0.00042 -0.00074 -0.00032 -3.00876 D58 0.08251 0.00001 -0.00011 0.00032 0.00021 0.08272 D59 3.13740 -0.00002 0.00014 -0.00039 -0.00026 3.13714 D60 -0.05810 -0.00001 -0.00002 -0.00011 -0.00012 -0.05823 D61 0.05865 -0.00002 0.00021 -0.00052 -0.00031 0.05834 D62 -3.13685 -0.00001 0.00005 -0.00024 -0.00018 -3.13703 D63 -3.10160 0.00001 -0.00013 0.00025 0.00012 -3.10149 D64 0.09175 0.00001 -0.00000 0.00009 0.00009 0.09184 D65 0.09468 0.00000 0.00003 -0.00004 -0.00002 0.09466 D66 -2.99516 -0.00000 0.00016 -0.00020 -0.00004 -2.99520 D67 -0.04148 0.00001 -0.00008 0.00032 0.00024 -0.04124 D68 3.04574 0.00001 -0.00022 0.00048 0.00027 3.04600 D69 3.04291 0.00001 -0.00042 0.00062 0.00019 3.04311 D70 -0.04658 -0.00001 0.00012 -0.00047 -0.00035 -0.04693 D71 0.09230 -0.00002 0.00026 -0.00091 -0.00065 0.09166 D72 -3.10843 -0.00003 0.00000 -0.00076 -0.00076 -3.10919 D73 -3.06452 -0.00001 0.00028 -0.00078 -0.00050 -3.06502 D74 0.01793 -0.00002 0.00002 -0.00063 -0.00061 0.01732 D75 0.00287 0.00004 0.00078 0.00006 0.00083 0.00371 D76 3.13348 0.00003 0.00042 0.00023 0.00065 3.13413 D77 -3.12941 -0.00000 0.00019 -0.00022 -0.00003 -3.12944 D78 0.00119 -0.00001 -0.00016 -0.00005 -0.00021 0.00098 D79 -3.06855 -0.00002 -0.00020 -0.00084 -0.00104 -3.06959 D80 0.07362 -0.00002 -0.00016 -0.00088 -0.00103 0.07259 D81 0.08464 -0.00001 0.00017 -0.00102 -0.00085 0.08379 D82 -3.05638 -0.00001 0.00022 -0.00106 -0.00084 -3.05722 D83 -3.13835 -0.00000 0.00002 -0.00003 -0.00002 -3.13837 D84 0.00934 -0.00000 0.00001 -0.00009 -0.00008 0.00926 D85 0.00266 -0.00000 -0.00003 0.00000 -0.00003 0.00264 D86 -3.13283 -0.00000 -0.00004 -0.00005 -0.00009 -3.13292 D87 3.13859 0.00000 -0.00002 0.00003 0.00000 3.13860 D88 -0.00149 -0.00000 -0.00002 0.00002 -0.00001 -0.00150 D89 -0.00244 0.00000 0.00002 -0.00001 0.00001 -0.00242 D90 3.14066 0.00000 0.00002 -0.00002 0.00000 3.14067 D91 -0.00095 0.00000 0.00002 0.00001 0.00003 -0.00092 D92 -3.14066 0.00000 -0.00000 -0.00001 -0.00001 -3.14067 D93 3.13467 0.00000 0.00003 0.00006 0.00009 3.13475 D94 -0.00504 0.00000 0.00001 0.00004 0.00005 -0.00499 D95 -0.00102 -0.00000 -0.00000 -0.00001 -0.00002 -0.00104 D96 3.14121 -0.00000 -0.00003 -0.00002 -0.00005 3.14116 D97 3.13870 0.00000 0.00002 0.00001 0.00002 3.13872 D98 -0.00226 -0.00000 -0.00001 0.00000 -0.00001 -0.00227 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14128 0.00000 -0.00001 0.00003 0.00002 -3.14126 D101 -3.14099 0.00000 0.00003 0.00001 0.00003 -3.14095 D102 -0.00033 0.00000 0.00002 0.00003 0.00005 -0.00028 D103 0.00050 -0.00000 -0.00001 0.00001 -0.00000 0.00050 D104 3.14057 0.00000 -0.00001 0.00002 0.00001 3.14057 D105 -3.14016 -0.00000 0.00000 -0.00002 -0.00002 -3.14017 D106 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000216 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.017805 0.000006 NO RMS Displacement 0.003193 0.000004 NO Predicted change in Energy=-9.761782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231589 5.338760 7.762008 2 9 0 -0.210884 7.366897 1.446116 3 9 0 3.022637 10.098141 4.844527 4 8 0 2.772998 5.894445 5.090071 5 1 0 1.828382 5.707385 5.028803 6 7 0 4.861872 6.232239 1.512553 7 7 0 4.817015 8.235286 2.554381 8 7 0 4.708659 7.228997 3.449824 9 7 0 1.912184 7.712390 8.766693 10 7 0 -0.150277 9.180990 15.914989 11 6 0 4.910004 7.585029 1.412872 12 6 0 4.725328 6.047006 2.809600 13 6 0 4.455915 7.506629 4.838795 14 6 0 2.964205 7.286930 5.176019 15 6 0 2.069813 8.055731 4.157573 16 6 0 1.277904 7.347407 3.254784 17 6 0 0.548235 8.057379 2.318943 18 6 0 0.529812 9.449984 2.298297 19 6 0 1.349200 10.144328 3.166641 20 6 0 2.114448 9.441379 4.050557 21 6 0 2.612680 7.815360 6.503016 22 6 0 2.244012 7.100418 7.622953 23 6 0 1.783184 5.499275 9.374309 24 6 0 1.658924 6.842799 9.748169 25 6 0 1.273666 7.322824 11.080733 26 6 0 1.085515 6.441635 12.148519 27 6 0 0.719002 6.915487 13.394208 28 6 0 0.536462 8.287562 13.586393 29 6 0 0.724574 9.177741 12.524877 30 6 0 1.090585 8.693809 11.283895 31 6 0 0.157307 8.780858 14.871742 32 1 0 5.023197 8.104223 0.475823 33 1 0 4.638825 5.107211 3.326275 34 1 0 1.259002 6.268890 3.221145 35 1 0 -0.169318 9.941272 1.628746 36 1 0 2.628807 8.889071 6.624206 37 1 0 1.620612 4.626239 9.984181 38 1 0 1.228717 5.378776 12.018760 39 1 0 0.575297 6.231514 14.217398 40 1 0 0.582640 10.237365 12.678259 41 1 0 1.237823 9.371442 10.456319 42 1 0 4.738137 8.535929 5.024095 43 1 0 5.046313 6.838969 5.462937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068911 0.000000 3 F 5.638187 5.428126 0.000000 4 O 2.782293 4.934580 4.218255 0.000000 5 H 2.787269 4.443899 4.554003 0.964907 0.000000 6 N 6.839033 5.198530 5.424945 4.156457 4.673494 7 N 6.495665 5.221314 3.454676 4.010893 4.630872 8 N 5.320132 5.313734 3.608303 2.866744 3.620010 9 N 2.597216 7.630048 4.723166 4.190879 4.242509 10 N 9.322399 14.582280 11.552648 11.684424 11.596985 11 C 7.247838 5.125640 4.653401 4.576753 5.108512 12 C 5.589874 5.288421 4.842703 3.005897 3.665038 13 C 4.265262 5.771379 2.961461 2.344032 3.190190 14 C 3.319553 4.898955 2.831291 1.408177 1.951084 15 C 4.516642 3.609442 2.356103 2.456660 2.516358 16 C 5.025858 2.342680 3.624626 2.777532 2.477871 17 C 6.312806 1.347166 4.082395 4.160169 3.808489 18 C 7.046300 2.369408 3.621819 5.046558 4.811340 19 C 6.707421 3.620524 2.370196 4.877325 4.835673 20 C 5.533541 4.061251 1.373510 3.754334 3.870596 21 C 2.804253 5.809120 2.851270 2.389986 2.689235 22 C 1.767181 6.652131 4.160799 2.854766 2.973702 23 C 1.681174 8.385735 6.573031 4.414814 4.350721 24 C 2.556348 8.526134 6.041744 4.882460 4.856985 25 C 3.983474 9.748419 7.046385 6.338477 6.288339 26 C 4.665973 10.820268 8.394687 7.277960 7.195925 27 C 6.041164 11.992721 9.409201 8.615110 8.524684 28 C 6.744802 12.198052 9.267118 9.105855 9.030987 29 C 6.300301 11.264688 8.069449 8.381671 8.333840 30 C 4.996192 10.011814 6.868074 7.002172 6.970599 31 C 8.166946 13.504899 10.511441 10.528737 10.446156 32 H 8.278246 5.374079 5.202261 5.589079 6.056509 33 H 5.052141 5.671055 5.461368 2.685522 3.340270 34 H 4.736086 2.552824 4.517626 2.434190 1.976641 35 H 8.035196 2.581180 4.533699 6.083979 5.785931 36 H 3.749278 6.098646 2.187283 3.367811 3.648167 37 H 2.412267 9.152275 7.636978 5.185427 5.076201 38 H 4.373476 10.853842 8.772695 7.117405 7.023324 39 H 6.724014 12.845731 10.430291 9.394232 9.288445 40 H 7.133365 11.620254 8.206115 9.013280 8.977013 41 H 4.950698 9.343485 5.933452 6.575932 6.575105 42 H 4.899065 6.217828 2.327164 3.292956 4.057999 43 H 3.931797 6.637145 3.885859 2.489803 3.438610 6 7 8 9 10 6 N 0.000000 7 N 2.258232 0.000000 8 N 2.184037 1.351360 0.000000 9 N 7.969570 6.877810 6.026859 0.000000 10 N 15.532126 14.285454 13.520350 7.583447 0.000000 11 C 1.357310 1.317014 2.077612 7.942407 15.442310 12 C 1.317302 2.205019 1.344347 6.795163 14.329850 13 C 3.585074 2.424846 1.438818 4.684152 12.112083 14 C 4.258461 3.347427 2.454837 3.765727 11.340765 15 C 4.256388 3.185841 2.854454 4.624577 12.017980 16 C 4.138090 3.715400 3.438334 5.560276 12.871773 17 C 4.752774 4.278967 4.390243 6.599458 13.660267 18 C 5.453257 4.463315 4.870478 6.838883 13.636319 19 C 5.511743 4.005627 4.457052 6.131220 12.872328 20 C 4.928324 3.316183 3.461999 5.027151 12.081454 21 C 5.698233 4.541712 3.749524 2.371820 9.903742 22 C 6.704022 5.796437 4.848301 1.338940 8.878021 23 C 8.474831 7.949924 6.830070 2.298633 7.750728 24 C 8.857597 7.978919 7.008508 1.335525 6.838860 25 C 10.276899 9.278285 8.368915 2.431923 5.371259 26 C 11.288423 10.449342 9.455919 3.706070 4.818458 27 C 12.601743 11.663508 10.719441 4.844857 3.498926 28 C 12.988885 11.833476 11.012621 5.045091 2.586925 29 C 12.127015 10.818830 10.100847 4.204952 3.501176 30 C 10.759231 9.502680 8.752645 2.823919 4.819140 31 C 14.390842 13.180588 12.392873 6.441494 1.158912 32 H 2.145963 2.092867 3.116029 8.863998 16.318459 33 H 2.145932 3.226829 2.126527 6.619643 14.071493 34 H 3.987644 4.119556 3.588069 5.767447 13.099621 35 H 6.251663 5.350767 5.870896 7.762142 14.306472 36 H 6.178538 4.666815 4.142261 2.547229 9.701916 37 H 9.211595 8.856869 7.681680 3.330409 7.684809 38 H 11.149377 10.517129 9.431860 4.060644 5.615965 39 H 13.408497 12.571126 11.576713 5.804347 3.479609 40 H 12.610545 11.154871 10.546957 4.841853 3.482746 41 H 10.147870 8.748833 8.107264 2.462124 5.635617 42 H 4.201574 2.489195 2.046281 4.761435 11.955094 43 H 4.000959 3.234497 2.078162 4.636856 11.905251 11 12 13 14 15 11 C 0.000000 12 C 2.085777 0.000000 13 C 3.456775 2.514103 0.000000 14 C 4.246913 3.199829 1.545052 0.000000 15 C 3.977641 3.592181 2.541468 1.558276 0.000000 16 C 4.079369 3.711329 3.554462 2.557032 1.394228 17 C 4.479856 4.661593 4.682194 3.820128 2.386579 18 C 4.842326 5.426236 5.064093 4.345843 2.787911 19 C 4.722822 5.321068 4.405137 3.848450 2.421460 20 C 4.268319 4.458523 3.138000 2.574956 1.390491 21 C 5.589304 4.607785 2.502491 1.470962 2.419419 22 C 6.775505 5.516790 3.578974 2.557529 3.598865 23 C 8.804081 7.214681 5.634168 4.713402 5.816524 24 C 8.977617 7.627573 5.689094 4.775518 5.735399 25 C 10.332436 9.052808 7.008729 6.142056 7.007221 26 C 11.453741 10.030922 8.119475 7.270472 8.211539 27 C 12.710830 11.350720 9.354628 8.527458 9.404269 28 C 12.954383 11.777350 9.617299 8.810766 9.555499 29 C 11.980451 10.963309 8.705824 7.911816 8.548705 30 C 10.642108 9.593259 7.367100 6.541859 7.221531 31 C 14.323384 13.184690 10.989164 10.203801 10.907654 32 H 1.077235 3.125281 4.440096 5.196081 4.720181 33 H 3.142329 1.075942 2.842249 3.313168 3.998081 34 H 4.281576 3.497716 3.790652 2.786693 2.174192 35 H 5.603391 6.365318 6.133896 5.426568 3.868325 36 H 5.836299 5.198457 2.904679 2.185542 2.662933 37 H 9.645822 7.945594 6.542980 5.657115 6.775881 38 H 11.441341 9.873270 8.154414 7.312734 8.346963 39 H 13.585933 12.140620 10.229531 9.411021 10.332542 40 H 12.355966 11.493972 9.160588 8.405981 8.920387 41 H 9.922707 9.038079 6.737226 5.933562 6.488259 42 H 3.738273 3.331499 1.083256 2.174836 2.846297 43 H 4.120463 2.787550 1.088069 2.148992 3.470453 16 17 18 19 20 16 C 0.000000 17 C 1.382850 0.000000 18 C 2.428032 1.392879 0.000000 19 C 2.799218 2.390710 1.381134 0.000000 20 C 2.391188 2.714215 2.362533 1.364204 0.000000 21 C 3.542827 4.671935 4.968904 4.260502 2.984415 22 C 4.480544 5.650129 6.067199 5.470357 4.273044 23 C 6.412448 7.605733 8.200548 7.765308 6.632666 24 C 6.524099 7.609352 7.973262 7.369705 6.278767 25 C 7.825989 8.822402 9.066935 8.402347 7.390437 26 C 8.941810 9.975965 10.314352 9.718725 8.696790 27 C 10.163998 11.135285 11.383264 10.743635 9.779121 28 C 10.400759 11.269807 11.347792 10.615054 9.734141 29 C 9.465249 10.268758 10.232057 9.428735 8.591586 30 C 8.143373 9.003863 9.034780 8.249891 7.343592 31 C 11.758582 12.579707 12.596747 11.844369 11.016567 32 H 4.724682 4.839894 5.032196 4.990069 4.798700 33 H 4.039726 5.143067 6.066334 6.018278 5.067749 34 H 1.079207 2.125523 3.391566 3.876871 3.388864 35 H 3.386235 2.130800 1.085562 2.170771 3.366103 36 H 3.943942 4.853430 4.840856 3.894589 2.682029 37 H 7.266842 8.466321 9.139539 8.775069 7.657503 38 H 8.982495 10.085853 10.561752 10.054105 8.987855 39 H 11.041639 12.037763 12.346076 11.748543 10.772041 40 H 9.881151 10.586262 10.409917 9.542911 8.798708 41 H 7.480671 8.271589 8.189064 7.331382 6.465845 42 H 4.064020 5.010203 5.096614 4.185926 2.941319 43 H 4.397199 5.621559 6.101732 5.465073 4.166916 21 22 23 24 25 21 C 0.000000 22 C 1.378882 0.000000 23 C 3.781089 2.417285 0.000000 24 C 3.519452 2.219288 1.400096 0.000000 25 C 4.794897 3.598232 2.548886 1.467846 0.000000 26 C 6.007583 4.717718 3.011815 2.500282 1.397163 27 C 7.203076 5.972205 4.392918 3.765944 2.413658 28 C 7.396478 6.315667 5.202933 4.251967 2.784335 29 C 6.456302 5.536499 4.957605 3.746341 2.414078 30 C 5.093648 4.155934 3.785665 2.471377 1.397996 31 C 8.774772 7.728076 6.605606 5.679958 4.212348 32 H 6.497776 7.733884 9.821736 9.944141 11.275357 33 H 4.640153 5.307490 6.699785 7.289226 8.738699 34 H 3.872299 4.586677 6.223223 6.564401 7.929951 35 H 6.001460 7.058692 9.139876 8.880768 9.913552 36 H 1.080650 2.084429 4.446219 3.858374 4.914282 37 H 4.824231 3.476433 1.077296 2.229419 2.931616 38 H 6.186738 4.828871 2.704640 2.735695 2.158991 39 H 8.134567 6.857573 5.044866 4.639172 3.393721 40 H 6.936915 6.177112 5.899736 4.611604 3.394725 41 H 4.465448 3.768014 4.057319 2.659481 2.141965 42 H 2.687749 3.877552 6.072674 5.887709 7.082164 43 H 2.820935 3.547805 5.267032 5.462384 6.784292 26 27 28 29 30 26 C 0.000000 27 C 1.382247 0.000000 28 C 2.403411 1.397443 0.000000 29 C 2.785354 2.423543 1.398078 0.000000 30 C 2.412444 2.784587 2.402829 1.381372 0.000000 31 C 3.708028 2.445039 1.428013 2.446852 3.708265 32 H 12.430663 13.668352 13.858263 12.837847 11.516400 33 H 9.604098 10.954367 11.498437 10.793742 9.422177 34 H 8.930731 10.207885 10.584681 9.762503 8.421196 35 H 11.157405 12.180746 12.092072 10.959365 9.816589 36 H 6.236163 7.305841 7.294640 6.207041 4.910902 37 H 2.875127 4.204978 5.249438 5.289064 4.302943 38 H 1.080285 2.124417 3.376052 3.865547 3.398317 39 H 2.141198 1.079866 2.151048 3.401053 3.864435 40 H 3.865368 3.400890 2.151412 1.080034 2.141220 41 H 3.386814 3.864206 3.385863 2.140065 1.079698 42 H 8.275574 9.425395 9.540897 8.531257 7.246700 43 H 7.780926 9.035294 9.403602 8.603388 7.278171 31 32 33 34 35 31 C 0.000000 32 H 15.211089 0.000000 33 H 12.918108 4.153902 0.000000 34 H 11.969133 5.007435 3.575438 0.000000 35 H 13.297752 5.627272 7.026236 4.249967 0.000000 36 H 8.610568 6.644675 5.405460 4.508053 5.821619 37 H 6.579542 10.680957 7.325890 6.969055 10.063137 38 H 4.567449 12.452531 9.341407 8.842582 11.433428 39 H 2.664964 14.564399 11.678736 11.017551 13.144995 40 H 2.667151 13.159342 11.411868 10.278291 11.079027 41 H 4.583914 10.749195 8.977083 7.872358 8.957164 42 H 10.863708 4.577598 3.827344 4.527082 6.130782 43 H 10.779561 5.145164 2.780352 4.437832 7.178308 36 37 38 39 40 36 H 0.000000 37 H 5.520655 0.000000 38 H 6.586626 2.204406 0.000000 39 H 8.302775 4.646473 2.447065 0.000000 40 H 6.531175 6.310323 4.945528 4.291369 0.000000 41 H 4.105193 4.783973 4.287504 4.944068 2.473076 42 H 2.671018 7.043230 8.438541 10.351636 8.874078 43 H 3.375767 6.088781 7.725608 9.848836 9.139712 41 42 43 41 H 0.000000 42 H 6.516083 0.000000 43 H 6.771402 1.779671 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352816 0.0584855 0.0556936 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4724007982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4372026927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000433 0.000030 -0.000211 Rot= 1.000000 -0.000004 -0.000012 -0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2049 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2959 849. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284544 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013728 0.000000623 0.000029359 2 9 0.000003918 -0.000006571 -0.000020144 3 9 -0.000014906 -0.000002608 -0.000014348 4 8 0.000004438 -0.000034584 -0.000004539 5 1 -0.000001527 0.000006015 -0.000017924 6 7 -0.000021929 0.000024406 -0.000012682 7 7 -0.000021292 -0.000039758 -0.000033751 8 7 0.000039239 -0.000031342 0.000025262 9 7 0.000000020 0.000021422 0.000010893 10 7 -0.000011967 -0.000000007 -0.000003719 11 6 0.000019666 0.000054244 -0.000051050 12 6 -0.000017668 -0.000001274 0.000061597 13 6 -0.000010741 -0.000002914 0.000001716 14 6 -0.000085380 0.000061582 0.000011698 15 6 0.000037252 -0.000035384 -0.000006939 16 6 0.000014809 0.000007887 -0.000005744 17 6 -0.000028938 0.000031488 0.000017838 18 6 -0.000009994 -0.000012961 0.000001102 19 6 -0.000004710 -0.000011270 0.000004219 20 6 0.000038517 0.000023578 0.000014402 21 6 0.000019755 -0.000013457 0.000000648 22 6 0.000016425 -0.000036097 0.000000820 23 6 0.000018682 -0.000004772 -0.000033922 24 6 -0.000016451 0.000014575 0.000019619 25 6 0.000007267 0.000011239 -0.000007393 26 6 0.000001546 -0.000001202 -0.000019131 27 6 -0.000002637 0.000013769 0.000008922 28 6 -0.000007270 -0.000010912 -0.000016408 29 6 -0.000003765 0.000005653 0.000011150 30 6 0.000016875 -0.000018026 -0.000007621 31 6 0.000031503 0.000001937 0.000019453 32 1 0.000002520 0.000001035 -0.000011132 33 1 0.000003060 -0.000006776 0.000010070 34 1 -0.000005800 -0.000004373 0.000010086 35 1 -0.000001194 0.000002886 -0.000006829 36 1 -0.000011955 0.000001550 0.000012406 37 1 0.000003660 -0.000009715 -0.000000387 38 1 -0.000002640 -0.000005128 -0.000001289 39 1 0.000001765 -0.000002364 -0.000000003 40 1 0.000003571 -0.000000410 0.000000878 41 1 0.000001991 0.000003562 0.000000139 42 1 0.000006914 0.000009294 0.000005355 43 1 0.000001098 -0.000004837 -0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085380 RMS 0.000019750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056200 RMS 0.000012896 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.03D-06 DEPred=-9.76D-07 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-03 DXNew= 5.7857D-01 2.7212D-02 Trust test= 1.05D+00 RLast= 9.07D-03 DXMaxT set to 3.44D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00454 0.00629 0.01013 0.01203 0.01240 Eigenvalues --- 0.01311 0.01471 0.01622 0.01670 0.01788 Eigenvalues --- 0.01842 0.01872 0.01928 0.02085 0.02119 Eigenvalues --- 0.02125 0.02139 0.02176 0.02186 0.02188 Eigenvalues --- 0.02196 0.02225 0.02226 0.02249 0.02257 Eigenvalues --- 0.02259 0.02271 0.02280 0.02293 0.02351 Eigenvalues --- 0.02397 0.02501 0.02525 0.02561 0.02731 Eigenvalues --- 0.03608 0.05337 0.05531 0.06563 0.07003 Eigenvalues --- 0.08262 0.08327 0.09226 0.11766 0.12717 Eigenvalues --- 0.15811 0.15944 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.16008 0.16043 0.16066 Eigenvalues --- 0.16175 0.17235 0.18964 0.22019 0.22052 Eigenvalues --- 0.22818 0.22990 0.23291 0.23551 0.23652 Eigenvalues --- 0.23744 0.23992 0.24809 0.24954 0.24969 Eigenvalues --- 0.25026 0.25077 0.25587 0.25856 0.26011 Eigenvalues --- 0.27283 0.28062 0.29207 0.33326 0.34829 Eigenvalues --- 0.34878 0.35410 0.35444 0.35617 0.35785 Eigenvalues --- 0.35868 0.35886 0.35945 0.35989 0.36060 Eigenvalues --- 0.36303 0.36370 0.36486 0.36973 0.38480 Eigenvalues --- 0.40402 0.41301 0.42096 0.42226 0.42929 Eigenvalues --- 0.43687 0.44274 0.44959 0.46083 0.46223 Eigenvalues --- 0.46800 0.47076 0.47287 0.47308 0.48893 Eigenvalues --- 0.49046 0.50574 0.52055 0.52468 0.52967 Eigenvalues --- 0.53885 0.54216 0.54545 0.56504 0.57025 Eigenvalues --- 0.60626 0.67498 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.98381961D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67429 -0.41108 -0.16605 -0.06352 -0.02606 RFO-DIIS coefs: -0.00966 0.00207 Iteration 1 RMS(Cart)= 0.00203700 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33949 -0.00000 0.00002 0.00001 0.00002 3.33951 R2 3.17696 -0.00003 -0.00013 -0.00000 -0.00013 3.17683 R3 2.54577 0.00001 -0.00002 0.00002 -0.00000 2.54577 R4 2.59556 -0.00002 0.00004 -0.00003 0.00001 2.59557 R5 1.82341 0.00000 -0.00010 0.00007 -0.00003 1.82338 R6 2.66107 0.00003 0.00027 -0.00003 0.00024 2.66131 R7 2.56495 0.00001 0.00005 -0.00000 0.00005 2.56500 R8 2.48934 0.00006 -0.00004 0.00010 0.00005 2.48939 R9 2.55370 0.00004 -0.00005 0.00009 0.00005 2.55375 R10 2.48880 -0.00001 -0.00003 -0.00000 -0.00003 2.48876 R11 2.54045 -0.00003 0.00001 -0.00005 -0.00004 2.54041 R12 2.71897 0.00001 0.00002 -0.00001 0.00001 2.71898 R13 2.53023 0.00001 0.00002 0.00002 0.00005 2.53028 R14 2.52378 -0.00001 0.00002 -0.00005 -0.00004 2.52374 R15 2.19003 0.00000 0.00002 -0.00001 0.00001 2.19003 R16 2.03568 0.00001 -0.00003 0.00005 0.00001 2.03569 R17 2.03324 0.00001 -0.00004 0.00006 0.00002 2.03325 R18 2.91973 0.00002 0.00009 0.00003 0.00011 2.91984 R19 2.04706 0.00001 -0.00004 0.00007 0.00003 2.04708 R20 2.05615 0.00000 -0.00005 0.00005 -0.00000 2.05615 R21 2.94471 -0.00002 -0.00021 -0.00009 -0.00031 2.94441 R22 2.77972 0.00000 0.00002 0.00004 0.00007 2.77978 R23 2.63471 0.00000 -0.00011 0.00008 -0.00003 2.63467 R24 2.62765 0.00001 0.00010 -0.00002 0.00008 2.62773 R25 2.61321 0.00001 0.00002 0.00003 0.00005 2.61326 R26 2.03941 0.00001 -0.00000 0.00003 0.00002 2.03943 R27 2.63216 -0.00002 0.00005 -0.00011 -0.00005 2.63211 R28 2.60997 0.00001 0.00001 0.00001 0.00003 2.60999 R29 2.05141 0.00001 -0.00002 0.00003 0.00001 2.05143 R30 2.57797 0.00001 -0.00011 0.00007 -0.00004 2.57794 R31 2.60571 0.00000 -0.00012 0.00006 -0.00006 2.60565 R32 2.04213 0.00000 -0.00003 0.00003 -0.00000 2.04213 R33 2.64580 0.00002 0.00002 0.00005 0.00007 2.64587 R34 2.03579 0.00001 -0.00002 0.00004 0.00002 2.03582 R35 2.77383 -0.00002 0.00005 -0.00009 -0.00005 2.77378 R36 2.64025 -0.00001 0.00002 -0.00004 -0.00002 2.64023 R37 2.64183 -0.00001 0.00002 -0.00004 -0.00002 2.64181 R38 2.61207 0.00001 0.00002 0.00002 0.00004 2.61211 R39 2.04144 0.00000 -0.00006 0.00005 -0.00000 2.04144 R40 2.64078 -0.00001 0.00001 -0.00003 -0.00002 2.64077 R41 2.04065 0.00000 -0.00003 0.00003 -0.00001 2.04065 R42 2.64198 -0.00000 0.00003 -0.00002 0.00000 2.64199 R43 2.69855 0.00001 -0.00006 0.00007 0.00001 2.69856 R44 2.61042 0.00001 -0.00003 0.00004 0.00002 2.61043 R45 2.04097 -0.00000 -0.00003 0.00002 -0.00001 2.04096 R46 2.04033 0.00000 -0.00002 0.00003 0.00000 2.04034 A1 1.55295 -0.00000 -0.00001 -0.00001 -0.00002 1.55294 A2 1.90552 -0.00001 -0.00004 -0.00012 -0.00016 1.90536 A3 1.78865 0.00003 -0.00014 0.00023 0.00009 1.78874 A4 1.78475 0.00004 -0.00012 0.00023 0.00011 1.78486 A5 1.91576 -0.00001 0.00005 -0.00008 -0.00003 1.91573 A6 2.10606 0.00003 -0.00009 0.00010 0.00002 2.10607 A7 2.25437 -0.00002 0.00002 -0.00008 -0.00006 2.25431 A8 1.95752 -0.00001 0.00004 -0.00003 0.00001 1.95753 A9 2.01079 -0.00005 0.00016 -0.00029 -0.00013 2.01066 A10 2.15074 0.00002 -0.00008 0.00012 0.00004 2.15077 A11 2.12163 0.00003 -0.00007 0.00017 0.00010 2.12173 A12 1.92470 -0.00002 0.00005 -0.00009 -0.00004 1.92466 A13 2.21928 0.00001 -0.00000 0.00006 0.00006 2.21934 A14 2.13920 0.00000 -0.00005 0.00003 -0.00002 2.13918 A15 1.93142 -0.00001 -0.00007 -0.00003 -0.00010 1.93132 A16 1.87834 0.00001 -0.00002 0.00009 0.00007 1.87840 A17 1.91775 -0.00000 0.00003 -0.00009 -0.00007 1.91768 A18 1.92763 0.00000 0.00009 -0.00001 0.00009 1.92772 A19 1.88749 0.00000 0.00009 -0.00004 0.00006 1.88754 A20 1.92151 -0.00000 -0.00012 0.00007 -0.00005 1.92146 A21 1.83215 0.00000 -0.00012 -0.00008 -0.00020 1.83195 A22 1.94985 -0.00002 0.00009 -0.00017 -0.00008 1.94977 A23 1.95827 0.00001 -0.00069 0.00041 -0.00029 1.95798 A24 1.91914 -0.00001 0.00005 -0.00013 -0.00008 1.91907 A25 1.95686 -0.00003 0.00007 -0.00021 -0.00014 1.95672 A26 1.84960 0.00004 0.00059 0.00017 0.00076 1.85036 A27 2.09273 -0.00001 0.00002 -0.00001 0.00000 2.09273 A28 2.12178 0.00002 0.00009 0.00002 0.00010 2.12188 A29 2.06538 -0.00001 -0.00011 0.00001 -0.00010 2.06528 A30 2.06812 0.00001 0.00011 0.00000 0.00012 2.06824 A31 2.13868 -0.00001 -0.00013 0.00003 -0.00010 2.13858 A32 2.07459 -0.00000 0.00002 -0.00003 -0.00001 2.07458 A33 2.06309 0.00000 -0.00006 0.00006 -0.00000 2.06309 A34 2.08908 0.00000 0.00013 -0.00006 0.00007 2.08915 A35 2.12978 -0.00000 -0.00008 0.00003 -0.00005 2.12972 A36 2.07770 -0.00001 0.00002 -0.00004 -0.00003 2.07767 A37 2.06024 0.00000 -0.00006 0.00003 -0.00002 2.06022 A38 2.14402 0.00001 0.00004 0.00002 0.00006 2.14408 A39 2.07272 0.00002 -0.00003 0.00010 0.00006 2.07279 A40 2.04119 0.00002 0.00002 0.00005 0.00007 2.04125 A41 2.09332 -0.00000 -0.00010 0.00006 -0.00005 2.09327 A42 2.14760 -0.00002 0.00008 -0.00009 -0.00001 2.14759 A43 2.22729 0.00003 -0.00023 0.00026 0.00004 2.22733 A44 2.04265 0.00000 0.00015 -0.00004 0.00011 2.04276 A45 2.01315 -0.00003 0.00008 -0.00022 -0.00014 2.01301 A46 1.96782 0.00001 -0.00002 0.00002 -0.00000 1.96782 A47 2.19280 0.00003 -0.00004 0.00020 0.00016 2.19296 A48 2.12125 -0.00004 0.00007 -0.00022 -0.00015 2.12110 A49 1.95129 0.00001 0.00009 -0.00002 0.00007 1.95136 A50 2.10110 -0.00001 -0.00006 -0.00001 -0.00007 2.10103 A51 2.23076 0.00000 -0.00002 0.00003 0.00000 2.23077 A52 1.99517 -0.00000 -0.00009 0.00003 -0.00006 1.99511 A53 2.09903 -0.00001 0.00004 -0.00009 -0.00004 2.09899 A54 2.18894 0.00001 0.00004 0.00005 0.00010 2.18904 A55 2.12105 -0.00001 0.00002 -0.00001 0.00001 2.12107 A56 2.07946 0.00000 -0.00003 0.00001 -0.00002 2.07944 A57 2.08267 0.00000 0.00000 0.00001 0.00001 2.08268 A58 2.10394 -0.00000 -0.00000 -0.00001 -0.00001 2.10393 A59 2.10700 0.00000 0.00006 -0.00002 0.00003 2.10703 A60 2.07223 0.00000 -0.00005 0.00003 -0.00002 2.07221 A61 2.08882 0.00000 -0.00003 0.00003 0.00001 2.08883 A62 2.10035 -0.00000 -0.00002 0.00000 -0.00002 2.10033 A63 2.09401 0.00000 0.00005 -0.00004 0.00001 2.09402 A64 2.09805 0.00000 0.00005 -0.00004 0.00000 2.09806 A65 2.09167 -0.00000 -0.00003 0.00003 -0.00000 2.09167 A66 2.09346 -0.00000 -0.00001 0.00001 -0.00000 2.09346 A67 2.08828 -0.00000 -0.00004 0.00002 -0.00002 2.08826 A68 2.09344 0.00000 0.00005 -0.00004 0.00001 2.09345 A69 2.10146 0.00000 -0.00001 0.00002 0.00001 2.10147 A70 2.10460 0.00000 0.00002 -0.00001 0.00001 2.10461 A71 2.07858 0.00000 0.00002 -0.00001 0.00001 2.07859 A72 2.10001 -0.00000 -0.00004 0.00002 -0.00003 2.09998 A73 3.14139 0.00001 0.00016 -0.00007 0.00008 3.14148 A74 3.14173 -0.00003 0.00056 -0.00257 -0.00201 3.13972 D1 -0.00497 0.00000 0.00041 -0.00010 0.00031 -0.00466 D2 3.08186 0.00000 0.00044 -0.00004 0.00040 3.08226 D3 0.00072 -0.00000 -0.00048 0.00018 -0.00029 0.00043 D4 3.13458 0.00000 -0.00014 0.00018 0.00005 3.13463 D5 -2.85033 0.00001 0.00153 0.00029 0.00182 -2.84851 D6 -0.77102 -0.00001 0.00157 -0.00001 0.00156 -0.76946 D7 1.30329 0.00003 0.00192 0.00037 0.00229 1.30557 D8 0.00360 -0.00001 0.00004 -0.00050 -0.00045 0.00315 D9 3.13750 -0.00000 0.00008 -0.00016 -0.00008 3.13742 D10 -0.01177 0.00001 -0.00001 0.00024 0.00023 -0.01154 D11 3.13259 0.00000 0.00009 0.00010 0.00019 3.13279 D12 -0.01290 -0.00001 0.00005 -0.00034 -0.00029 -0.01319 D13 -3.03879 0.00000 0.00022 0.00013 0.00034 -3.03845 D14 0.00575 0.00001 -0.00006 0.00053 0.00047 0.00622 D15 -3.12829 0.00000 -0.00009 0.00019 0.00010 -3.12819 D16 0.01634 -0.00000 -0.00002 0.00006 0.00003 0.01638 D17 -3.12787 0.00000 -0.00012 0.00019 0.00007 -3.12780 D18 3.02951 -0.00001 -0.00022 -0.00045 -0.00067 3.02885 D19 -0.11470 -0.00001 -0.00032 -0.00031 -0.00063 -0.11533 D20 1.75567 -0.00000 -0.00030 -0.00027 -0.00057 1.75511 D21 -0.35203 -0.00001 -0.00036 -0.00030 -0.00066 -0.35269 D22 -2.44431 -0.00001 -0.00021 -0.00039 -0.00060 -2.44491 D23 -1.24533 0.00001 -0.00009 0.00029 0.00020 -1.24513 D24 2.93015 0.00000 -0.00015 0.00026 0.00011 2.93026 D25 0.83787 0.00000 -0.00001 0.00018 0.00017 0.83804 D26 0.00800 -0.00000 -0.00022 -0.00002 -0.00024 0.00776 D27 -3.08138 -0.00000 -0.00025 -0.00009 -0.00033 -3.08172 D28 -0.00757 0.00000 -0.00015 0.00016 0.00001 -0.00756 D29 -3.13862 -0.00000 0.00005 -0.00009 -0.00004 -3.13866 D30 1.21242 -0.00001 -0.00020 -0.00024 -0.00044 1.21198 D31 -0.88737 0.00001 -0.00026 0.00008 -0.00018 -0.88755 D32 -2.94028 -0.00002 -0.00108 0.00008 -0.00100 -2.94128 D33 -2.99262 -0.00001 -0.00021 -0.00015 -0.00036 -2.99298 D34 1.19078 0.00002 -0.00027 0.00017 -0.00010 1.19068 D35 -0.86214 -0.00001 -0.00109 0.00017 -0.00092 -0.86306 D36 -0.88893 -0.00001 -0.00024 -0.00009 -0.00033 -0.88927 D37 -2.98872 0.00002 -0.00031 0.00023 -0.00008 -2.98880 D38 1.24155 -0.00001 -0.00112 0.00023 -0.00089 1.24066 D39 -0.06709 0.00001 -0.00139 0.00067 -0.00072 -0.06781 D40 -3.12008 0.00001 -0.00124 0.00047 -0.00077 -3.12085 D41 1.95992 0.00000 -0.00145 0.00038 -0.00107 1.95885 D42 -1.09307 0.00000 -0.00130 0.00019 -0.00111 -1.09419 D43 -2.20485 -0.00001 -0.00098 0.00016 -0.00082 -2.20568 D44 1.02533 -0.00001 -0.00083 -0.00004 -0.00087 1.02447 D45 0.09556 0.00000 0.00040 0.00032 0.00072 0.09628 D46 -3.03073 -0.00000 0.00019 0.00008 0.00028 -3.03045 D47 -1.96127 0.00001 0.00098 0.00029 0.00126 -1.96000 D48 1.19563 0.00000 0.00076 0.00006 0.00082 1.19645 D49 2.22797 0.00001 0.00050 0.00046 0.00095 2.22892 D50 -0.89832 0.00001 0.00028 0.00023 0.00051 -0.89781 D51 -3.08456 -0.00001 -0.00003 -0.00020 -0.00023 -3.08478 D52 -0.00819 -0.00000 0.00013 -0.00017 -0.00005 -0.00824 D53 -0.02872 -0.00000 -0.00017 -0.00001 -0.00017 -0.02889 D54 3.04765 0.00000 -0.00001 0.00002 0.00001 3.04765 D55 0.04558 0.00000 0.00036 -0.00022 0.00014 0.04572 D56 3.13706 0.00000 0.00020 0.00013 0.00033 3.13738 D57 -3.00876 0.00000 0.00050 -0.00041 0.00009 -3.00867 D58 0.08272 0.00000 0.00034 -0.00006 0.00028 0.08300 D59 3.13714 -0.00001 0.00019 -0.00060 -0.00041 3.13674 D60 -0.05823 0.00000 -0.00002 0.00009 0.00007 -0.05815 D61 0.05834 -0.00001 0.00005 -0.00062 -0.00058 0.05776 D62 -3.13703 -0.00000 -0.00016 0.00007 -0.00009 -3.13713 D63 -3.10149 0.00001 -0.00016 0.00058 0.00042 -3.10107 D64 0.09184 0.00000 -0.00011 0.00028 0.00017 0.09201 D65 0.09466 -0.00000 0.00006 -0.00013 -0.00007 0.09459 D66 -2.99520 -0.00001 0.00011 -0.00043 -0.00032 -2.99552 D67 -0.04124 0.00000 0.00009 0.00007 0.00016 -0.04108 D68 3.04600 0.00001 0.00003 0.00039 0.00042 3.04642 D69 3.04311 0.00000 -0.00046 0.00039 -0.00008 3.04303 D70 -0.04693 -0.00000 -0.00030 0.00002 -0.00028 -0.04721 D71 0.09166 -0.00001 -0.00067 -0.00031 -0.00098 0.09067 D72 -3.10919 -0.00001 -0.00064 -0.00024 -0.00088 -3.11007 D73 -3.06502 -0.00000 -0.00047 -0.00008 -0.00055 -3.06557 D74 0.01732 -0.00000 -0.00043 -0.00001 -0.00044 0.01688 D75 0.00371 -0.00000 0.00047 -0.00024 0.00023 0.00394 D76 3.13413 0.00000 0.00026 0.00002 0.00028 3.13442 D77 -3.12944 -0.00000 0.00010 -0.00024 -0.00014 -3.12958 D78 0.00098 -0.00000 -0.00011 0.00002 -0.00009 0.00089 D79 -3.06959 -0.00001 -0.00130 -0.00076 -0.00206 -3.07165 D80 0.07259 -0.00001 -0.00124 -0.00077 -0.00201 0.07057 D81 0.08379 -0.00001 -0.00107 -0.00104 -0.00211 0.08167 D82 -3.05722 -0.00001 -0.00102 -0.00105 -0.00207 -3.05929 D83 -3.13837 -0.00000 0.00003 -0.00001 0.00001 -3.13835 D84 0.00926 -0.00000 -0.00008 -0.00007 -0.00015 0.00911 D85 0.00264 -0.00000 -0.00003 -0.00000 -0.00003 0.00260 D86 -3.13292 -0.00000 -0.00014 -0.00006 -0.00020 -3.13312 D87 3.13860 0.00000 -0.00003 0.00001 -0.00002 3.13858 D88 -0.00150 -0.00000 -0.00001 -0.00001 -0.00003 -0.00153 D89 -0.00242 0.00000 0.00002 0.00001 0.00003 -0.00240 D90 3.14067 -0.00000 0.00004 -0.00002 0.00002 3.14069 D91 -0.00092 -0.00000 0.00002 -0.00003 -0.00001 -0.00093 D92 -3.14067 -0.00000 -0.00003 0.00001 -0.00003 -3.14069 D93 3.13475 0.00000 0.00013 0.00003 0.00016 3.13491 D94 -0.00499 0.00000 0.00008 0.00006 0.00014 -0.00486 D95 -0.00104 0.00000 -0.00001 0.00006 0.00005 -0.00098 D96 3.14116 0.00000 -0.00005 0.00013 0.00008 3.14124 D97 3.13872 0.00000 0.00004 0.00003 0.00007 3.13879 D98 -0.00227 0.00000 0.00000 0.00009 0.00010 -0.00217 D99 0.00125 -0.00000 0.00000 -0.00006 -0.00006 0.00119 D100 -3.14126 0.00000 0.00001 0.00000 0.00001 -3.14125 D101 -3.14095 -0.00000 0.00004 -0.00013 -0.00008 -3.14104 D102 -0.00028 -0.00000 0.00005 -0.00006 -0.00002 -0.00030 D103 0.00050 0.00000 -0.00001 0.00003 0.00002 0.00052 D104 3.14057 0.00000 -0.00003 0.00006 0.00003 3.14060 D105 -3.14017 -0.00000 -0.00001 -0.00004 -0.00005 -3.14022 D106 -0.00010 -0.00000 -0.00003 -0.00001 -0.00004 -0.00014 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009794 0.000006 NO RMS Displacement 0.002037 0.000004 NO Predicted change in Energy=-2.486696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231251 5.339043 7.761945 2 9 0 -0.207435 7.365392 1.442211 3 9 0 3.019212 10.099474 4.844901 4 8 0 2.772284 5.895295 5.090156 5 1 0 1.827854 5.708105 5.026689 6 7 0 4.862075 6.231499 1.514365 7 7 0 4.816419 8.235161 2.554790 8 7 0 4.708459 7.229448 3.450965 9 7 0 1.911622 7.712526 8.766984 10 7 0 -0.149556 9.180351 15.915708 11 6 0 4.910025 7.584253 1.413721 12 6 0 4.725574 6.047046 2.811555 13 6 0 4.454852 7.507911 4.839617 14 6 0 2.962924 7.287994 5.176008 15 6 0 2.069182 8.056078 4.156699 16 6 0 1.279022 7.347203 3.252839 17 6 0 0.549579 8.056565 2.316319 18 6 0 0.529738 9.449128 2.295937 19 6 0 1.347445 10.144117 3.165371 20 6 0 2.112569 9.441825 4.049889 21 6 0 2.610865 7.816031 6.503060 22 6 0 2.243090 7.100728 7.623018 23 6 0 1.783086 5.499319 9.374265 24 6 0 1.658808 6.842798 9.748427 25 6 0 1.274058 7.322663 11.081165 26 6 0 1.084002 6.441157 12.148336 27 6 0 0.717981 6.914917 13.394226 28 6 0 0.537881 8.287194 13.587207 29 6 0 0.727864 9.177687 12.526285 30 6 0 1.093367 8.693839 11.285111 31 6 0 0.159340 8.780386 14.872781 32 1 0 5.023201 8.102834 0.476321 33 1 0 4.639372 5.107575 3.328889 34 1 0 1.261229 6.268660 3.219051 35 1 0 -0.168987 9.939811 1.625512 36 1 0 2.626144 8.889727 6.624476 37 1 0 1.620948 4.626142 9.984071 38 1 0 1.225159 5.378102 12.017949 39 1 0 0.572776 6.230690 14.216936 40 1 0 0.587823 10.237470 12.680276 41 1 0 1.242056 9.371726 10.457999 42 1 0 4.736774 8.537382 5.024508 43 1 0 5.045071 6.840753 5.464464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070524 0.000000 3 F 5.638415 5.428144 0.000000 4 O 2.782191 4.934309 4.218559 0.000000 5 H 2.789366 4.442688 4.553734 0.964891 0.000000 6 N 6.837395 5.195271 5.426771 4.155303 4.670852 7 N 6.495003 5.218567 3.456910 4.010180 4.629019 8 N 5.319280 5.312210 3.610216 2.866302 3.618739 9 N 2.597246 7.633033 4.723029 4.190720 4.244352 10 N 9.322432 14.586965 11.551997 11.684234 11.599025 11 C 7.246844 5.122217 4.655589 4.575882 5.106197 12 C 5.588316 5.286559 4.844413 3.005061 3.663124 13 C 4.264785 5.770580 2.962649 2.344000 3.189893 14 C 3.319763 4.898817 2.831469 1.408306 1.951084 15 C 4.517338 3.609498 2.356193 2.456558 2.515571 16 C 5.027075 2.342703 3.624626 2.777338 2.476773 17 C 6.314094 1.347166 4.082437 4.160009 3.807276 18 C 7.047353 2.369436 3.621829 5.046424 4.810131 19 C 6.708080 3.620531 2.370152 4.877238 4.834614 20 C 5.534100 4.061278 1.373516 3.754365 3.869866 21 C 2.804348 5.810170 2.851376 2.389891 2.690005 22 C 1.767194 6.654134 4.160862 2.854559 2.975357 23 C 1.681105 8.388199 6.573018 4.414623 4.352817 24 C 2.556380 8.529313 6.041622 4.882323 4.859106 25 C 3.983490 9.752235 7.046079 6.338316 6.290483 26 C 4.665969 10.823269 8.394551 7.277786 7.197816 27 C 6.041188 11.996249 9.408933 8.614950 8.526658 28 C 6.744833 12.202711 9.266568 9.105691 9.033172 29 C 6.300341 11.270133 8.068682 8.381513 8.336181 30 C 4.996213 10.016963 6.867386 7.002006 6.972943 31 C 8.166986 13.509883 10.510815 10.528580 10.448368 32 H 8.277309 5.369946 5.204520 5.588142 6.053992 33 H 5.050209 5.669993 5.462808 2.684880 3.338831 34 H 4.737406 2.552832 4.517635 2.433870 1.975560 35 H 8.036418 2.581224 4.533715 6.083827 5.784696 36 H 3.749284 6.099888 2.187436 3.367806 3.648686 37 H 2.412166 9.154772 7.636987 5.185242 5.078297 38 H 4.373479 10.855777 8.772833 7.117261 7.024946 39 H 6.724023 12.848731 10.430129 9.394064 9.290262 40 H 7.133402 11.626494 8.205107 9.013116 8.979433 41 H 4.950732 9.349376 5.932518 6.575782 6.577568 42 H 4.899038 6.217042 2.328607 3.293047 4.057909 43 H 3.930793 6.636458 3.886801 2.489892 3.438753 6 7 8 9 10 6 N 0.000000 7 N 2.258147 0.000000 8 N 2.184015 1.351386 0.000000 9 N 7.968632 6.877670 6.026252 0.000000 10 N 15.530964 14.285252 13.519473 7.583352 0.000000 11 C 1.357339 1.316997 2.077710 7.942125 15.441973 12 C 1.317330 2.205000 1.344326 6.794062 14.328409 13 C 3.585019 2.424883 1.438823 4.683385 12.111045 14 C 4.258002 3.347141 2.454810 3.765710 11.340622 15 C 4.255733 3.185200 2.854323 4.625752 12.019196 16 C 4.135862 3.713344 3.437173 5.562323 12.874375 17 C 4.750960 4.277230 4.389513 6.601863 13.663640 18 C 5.452809 4.462774 4.870602 6.841040 13.639349 19 C 5.512442 4.006333 4.457944 6.132617 12.874042 20 C 4.928982 3.316952 3.462942 5.028104 12.082352 21 C 5.697874 4.541913 3.749568 2.371709 9.903496 22 C 6.703006 5.796197 4.847746 1.338964 8.877966 23 C 8.473151 7.949288 6.829102 2.298608 7.750844 24 C 8.856319 7.978571 7.007702 1.335505 6.838837 25 C 10.275611 9.277934 8.368020 2.431855 5.371264 26 C 11.287123 10.449188 9.455282 3.706060 4.818500 27 C 12.600463 11.663345 10.718735 4.844825 3.498954 28 C 12.987612 11.833124 11.011628 5.044994 2.586932 29 C 12.125762 10.818288 10.099614 4.204798 3.501151 30 C 10.757963 9.502106 8.751410 2.823736 4.819126 31 C 14.389574 13.180234 12.391843 6.441396 1.158915 32 H 2.146017 2.092917 3.116147 8.863935 16.318490 33 H 2.145997 3.226821 2.126505 6.618101 14.069447 34 H 3.984147 4.116764 3.586125 5.769516 13.102418 35 H 6.251041 5.350109 5.870930 7.764686 14.310376 36 H 6.178899 4.667773 4.142913 2.546897 9.701338 37 H 9.209669 8.856087 7.680586 3.330399 7.685038 38 H 11.148127 10.517192 9.431547 4.060732 5.616001 39 H 13.407215 12.571081 11.576162 5.804337 3.479668 40 H 12.609306 11.154180 10.545521 4.841657 3.482707 41 H 10.146633 8.748061 8.105790 2.461868 5.635583 42 H 4.201655 2.489416 2.046346 4.761092 11.954408 43 H 4.000995 3.234634 2.078117 4.635205 11.903208 11 12 13 14 15 11 C 0.000000 12 C 2.085897 0.000000 13 C 3.456845 2.514051 0.000000 14 C 4.246619 3.199613 1.545112 0.000000 15 C 3.977051 3.591941 2.541316 1.558114 0.000000 16 C 4.077098 3.709968 3.553814 2.556876 1.394210 17 C 4.477863 4.660725 4.681796 3.820047 2.386670 18 C 4.841794 5.426330 5.064104 4.345768 2.787993 19 C 4.723680 5.321929 4.405526 3.848360 2.421475 20 C 4.269160 4.459349 3.138469 2.574925 1.390534 21 C 5.589385 4.607440 2.502452 1.470998 2.420011 22 C 6.775081 5.515719 3.578409 2.557555 3.599765 23 C 8.803122 7.213002 5.633454 4.713463 5.817376 24 C 8.977054 7.626170 5.688291 4.775556 5.736539 25 C 10.331901 9.051332 7.007760 6.142015 7.008449 26 C 11.453257 10.029549 8.118989 7.270547 8.212480 27 C 12.710380 11.349314 9.353993 8.527489 9.405312 28 C 12.953901 11.775810 9.616147 8.810647 9.556819 29 C 11.979924 10.961687 8.704221 7.911574 8.550270 30 C 10.641542 9.591642 7.365488 6.541620 7.223103 31 C 14.322921 13.183126 10.987948 10.203663 10.909012 32 H 1.077243 3.125406 4.440192 5.195745 4.719491 33 H 3.142460 1.075952 2.842175 3.313088 3.998102 34 H 4.278284 3.495261 3.789618 2.786483 2.174128 35 H 5.602667 6.365300 6.133881 5.426511 3.868431 36 H 5.837152 5.198731 2.905049 2.185641 2.663663 37 H 9.644654 7.943718 6.542248 5.657193 6.776699 38 H 11.440935 9.872086 8.154475 7.312980 8.347646 39 H 13.585514 12.139282 10.229170 9.411115 10.333424 40 H 12.355414 11.492270 9.158621 8.405626 8.922122 41 H 9.922098 9.036399 6.735138 5.933191 6.490104 42 H 3.738483 3.331525 1.083270 2.174963 2.846189 43 H 4.120625 2.787468 1.088068 2.149085 3.470329 16 17 18 19 20 16 C 0.000000 17 C 1.382878 0.000000 18 C 2.427998 1.392853 0.000000 19 C 2.799117 2.390680 1.381148 0.000000 20 C 2.391136 2.714249 2.362573 1.364185 0.000000 21 C 3.543662 4.672853 4.969706 4.261030 2.984887 22 C 4.482036 5.651783 6.068636 5.471290 4.273759 23 C 6.414095 7.607604 8.202109 7.766228 6.633316 24 C 6.526203 7.611823 7.975422 7.371043 6.279663 25 C 7.828367 8.825305 9.069515 8.403915 7.391400 26 C 8.943648 9.978162 10.316243 9.719824 8.697517 27 C 10.166089 11.137852 11.385503 10.744926 9.779916 28 C 10.403463 11.273253 11.350900 10.616884 9.735155 29 C 9.468434 10.272882 10.235866 9.431043 8.592814 30 C 8.146490 9.007833 9.038439 8.252154 7.344841 31 C 11.761410 12.583360 12.600056 11.846299 11.017604 32 H 4.722172 4.837462 5.031373 4.990892 4.799486 33 H 4.039019 5.142786 6.066725 6.019159 5.068560 34 H 1.079219 2.125553 3.391547 3.876787 3.388812 35 H 3.386228 2.130767 1.085568 2.170823 3.366169 36 H 3.944877 4.854534 4.841910 3.895378 2.682735 37 H 7.268465 8.468179 9.141080 8.775963 7.658134 38 H 8.983731 10.087229 10.562877 10.054750 8.988399 39 H 11.043406 12.039894 12.347891 11.749558 10.772706 40 H 9.884734 10.591006 10.414382 9.545635 8.800083 41 H 7.484276 8.276238 8.193451 7.334175 6.467347 42 H 4.063421 5.009798 5.096619 4.186352 2.941828 43 H 4.396693 5.621251 6.101755 5.465389 4.167274 21 22 23 24 25 21 C 0.000000 22 C 1.378849 0.000000 23 C 3.781030 2.417226 0.000000 24 C 3.519375 2.219296 1.400135 0.000000 25 C 4.794738 3.598202 2.548961 1.467820 0.000000 26 C 6.007557 4.717735 3.011852 2.500257 1.397151 27 C 7.202999 5.972212 4.393001 3.765927 2.413655 28 C 7.396243 6.315615 5.203044 4.251940 2.784335 29 C 6.455931 5.536397 4.957733 3.746313 2.414086 30 C 5.093267 4.155814 3.785764 2.471331 1.397987 31 C 8.774520 7.728022 6.605728 5.679935 4.212351 32 H 6.497938 7.733596 9.820898 9.943781 11.275081 33 H 4.639605 5.306070 6.697641 7.287333 8.736690 34 H 3.873059 4.588171 6.225020 6.566616 7.932460 35 H 6.002374 7.060353 9.141758 8.883359 9.916714 36 H 1.080647 2.084307 4.446004 3.858073 4.913848 37 H 4.824186 3.476379 1.077307 2.229467 2.931753 38 H 6.186896 4.828980 2.704634 2.735711 2.158999 39 H 8.134556 6.857599 5.044920 4.639151 3.393709 40 H 6.936430 6.176966 5.899867 4.611567 3.394727 41 H 4.464904 3.767839 4.057429 2.659446 2.141966 42 H 2.688113 3.877459 6.072436 5.887351 7.081599 43 H 2.820498 3.546554 5.265599 5.460688 6.782338 26 27 28 29 30 26 C 0.000000 27 C 1.382267 0.000000 28 C 2.403424 1.397433 0.000000 29 C 2.785369 2.423540 1.398080 0.000000 30 C 2.412431 2.784572 2.402826 1.381381 0.000000 31 C 3.708045 2.445032 1.428017 2.446858 3.708271 32 H 12.430382 13.668150 13.858117 12.837712 11.516198 33 H 9.602174 10.952388 11.496317 10.791562 9.420028 34 H 8.932710 10.210139 10.587557 9.765834 8.424428 35 H 11.159767 12.183568 12.095989 10.964124 9.821091 36 H 6.235923 7.305510 7.294074 6.206266 4.910122 37 H 2.875175 4.205115 5.249659 5.289330 4.303162 38 H 1.080283 2.124422 3.376053 3.865560 3.398314 39 H 2.141204 1.079863 2.151043 3.401051 3.864417 40 H 3.865378 3.400885 2.151417 1.080030 2.141227 41 H 3.386806 3.864193 3.385855 2.140059 1.079700 42 H 8.275617 9.425246 9.540079 8.529830 7.245277 43 H 7.779711 9.033844 9.401378 8.600515 7.275289 31 32 33 34 35 31 C 0.000000 32 H 15.210992 0.000000 33 H 12.915947 4.154040 0.000000 34 H 11.972149 5.003919 3.573798 0.000000 35 H 13.301962 5.626184 7.026544 4.249969 0.000000 36 H 8.609972 6.645667 5.405428 4.508869 5.822807 37 H 6.579782 10.679889 7.323531 6.970851 10.065012 38 H 4.567448 12.452247 9.339690 8.843924 11.434841 39 H 2.664961 14.564193 11.676822 11.019477 13.147310 40 H 2.667165 13.159246 11.409615 10.282008 11.084636 41 H 4.583913 10.749002 8.974907 7.876023 8.962510 42 H 10.862801 4.577868 3.827295 4.526167 6.130781 43 H 10.777244 5.145376 2.780141 4.436962 7.178309 36 37 38 39 40 36 H 0.000000 37 H 5.520458 0.000000 38 H 6.586640 2.204257 0.000000 39 H 8.302545 4.646545 2.447050 0.000000 40 H 6.530228 6.310615 4.945536 4.291368 0.000000 41 H 4.104135 4.784217 4.287512 4.944052 2.473064 42 H 2.671854 7.042970 8.439236 10.351833 8.872140 43 H 3.375667 6.087361 7.725234 9.847810 9.136338 41 42 43 41 H 0.000000 42 H 6.513986 0.000000 43 H 6.767876 1.779651 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3353792 0.0584772 0.0556873 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4536715991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4184722530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.001735 -0.000898 0.000360 Rot= 1.000000 0.000014 -0.000003 -0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2588 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1688 217. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284559 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032986 0.000015719 -0.000020434 2 9 -0.000012652 -0.000004119 -0.000006976 3 9 -0.000002295 -0.000024157 -0.000004799 4 8 0.000011825 0.000007828 0.000002757 5 1 -0.000013010 -0.000003939 0.000012340 6 7 0.000036805 0.000001831 -0.000009366 7 7 0.000031306 0.000001470 0.000000836 8 7 0.000013967 0.000010502 0.000005822 9 7 -0.000019807 0.000009876 0.000012389 10 7 0.000061088 0.000001197 0.000008897 11 6 -0.000054403 -0.000005942 -0.000002942 12 6 -0.000027240 -0.000000513 0.000004183 13 6 0.000003506 0.000016214 -0.000004628 14 6 -0.000063671 -0.000038378 0.000025955 15 6 0.000007343 0.000040840 -0.000013408 16 6 -0.000000227 -0.000013711 -0.000006959 17 6 0.000013972 0.000027524 0.000017296 18 6 -0.000014832 -0.000015723 -0.000008987 19 6 -0.000010366 -0.000001343 -0.000012533 20 6 0.000032359 -0.000014538 0.000034514 21 6 0.000031456 -0.000001221 -0.000018302 22 6 0.000036478 -0.000031461 -0.000005225 23 6 0.000034172 -0.000013172 0.000010674 24 6 -0.000017838 0.000015909 -0.000006939 25 6 0.000005477 0.000002500 -0.000003134 26 6 -0.000011147 0.000001607 0.000003350 27 6 0.000010303 0.000002253 -0.000005410 28 6 0.000052861 -0.000001623 0.000004259 29 6 0.000008632 -0.000004118 0.000004746 30 6 0.000003485 0.000001952 0.000001336 31 6 -0.000109117 -0.000003197 -0.000014224 32 1 -0.000000179 -0.000000832 -0.000002409 33 1 0.000001575 -0.000001329 -0.000003449 34 1 -0.000005649 0.000002911 -0.000007263 35 1 0.000001445 0.000007208 -0.000001308 36 1 -0.000006042 0.000008749 0.000002215 37 1 0.000004874 -0.000003369 -0.000001457 38 1 -0.000003153 -0.000003014 -0.000000859 39 1 0.000003349 -0.000002765 0.000003004 40 1 0.000004649 0.000002403 0.000002001 41 1 0.000000594 0.000000512 0.000001377 42 1 -0.000004441 0.000014845 0.000002733 43 1 -0.000002470 -0.000005386 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109117 RMS 0.000019510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101200 RMS 0.000012179 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.49D-07 DEPred=-2.49D-07 R= 6.01D-01 Trust test= 6.01D-01 RLast= 7.26D-03 DXMaxT set to 3.44D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00291 0.00508 0.00974 0.01206 0.01242 Eigenvalues --- 0.01338 0.01469 0.01619 0.01673 0.01834 Eigenvalues --- 0.01847 0.01882 0.02083 0.02116 0.02123 Eigenvalues --- 0.02142 0.02159 0.02181 0.02184 0.02189 Eigenvalues --- 0.02211 0.02225 0.02230 0.02252 0.02257 Eigenvalues --- 0.02259 0.02270 0.02286 0.02350 0.02374 Eigenvalues --- 0.02496 0.02521 0.02546 0.02647 0.03529 Eigenvalues --- 0.04224 0.05326 0.05545 0.06302 0.07553 Eigenvalues --- 0.08253 0.08277 0.09297 0.11896 0.12732 Eigenvalues --- 0.15823 0.15896 0.15993 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16021 0.16066 0.16097 Eigenvalues --- 0.16202 0.17370 0.18950 0.22016 0.22152 Eigenvalues --- 0.22836 0.22995 0.23565 0.23602 0.23719 Eigenvalues --- 0.23741 0.24000 0.24793 0.24962 0.25003 Eigenvalues --- 0.25070 0.25120 0.25693 0.25853 0.26117 Eigenvalues --- 0.27165 0.28127 0.29340 0.33178 0.34782 Eigenvalues --- 0.34875 0.35286 0.35448 0.35652 0.35797 Eigenvalues --- 0.35874 0.35897 0.35943 0.35993 0.36077 Eigenvalues --- 0.36301 0.36357 0.36626 0.36773 0.38443 Eigenvalues --- 0.40361 0.41338 0.42171 0.42455 0.42943 Eigenvalues --- 0.43585 0.44360 0.45083 0.46112 0.46276 Eigenvalues --- 0.47010 0.47168 0.47311 0.47372 0.48987 Eigenvalues --- 0.49103 0.50437 0.52076 0.52463 0.53120 Eigenvalues --- 0.54200 0.54482 0.54634 0.56795 0.57003 Eigenvalues --- 0.60584 0.66883 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.34533265D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69933 1.03357 -0.45795 -0.30238 0.01914 RFO-DIIS coefs: 0.00584 -0.00312 0.00557 Iteration 1 RMS(Cart)= 0.00077005 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33951 -0.00002 -0.00005 0.00003 -0.00002 3.33949 R2 3.17683 0.00000 -0.00012 0.00008 -0.00004 3.17679 R3 2.54577 0.00001 0.00002 -0.00001 0.00001 2.54579 R4 2.59557 -0.00002 0.00005 -0.00007 -0.00002 2.59555 R5 1.82338 0.00001 -0.00009 0.00008 -0.00001 1.82337 R6 2.66131 -0.00000 0.00011 -0.00004 0.00007 2.66138 R7 2.56500 -0.00001 0.00002 -0.00001 0.00002 2.56502 R8 2.48939 0.00001 0.00003 -0.00002 0.00001 2.48940 R9 2.55375 0.00000 -0.00001 0.00001 0.00000 2.55375 R10 2.48876 0.00000 -0.00000 -0.00000 -0.00001 2.48876 R11 2.54041 0.00000 -0.00002 0.00002 -0.00000 2.54040 R12 2.71898 0.00000 0.00006 -0.00006 0.00000 2.71899 R13 2.53028 0.00001 0.00003 -0.00001 0.00002 2.53029 R14 2.52374 -0.00001 0.00002 -0.00003 -0.00001 2.52373 R15 2.19003 -0.00001 0.00002 -0.00002 0.00000 2.19003 R16 2.03569 0.00000 -0.00001 0.00001 -0.00000 2.03569 R17 2.03325 -0.00000 -0.00004 0.00004 -0.00000 2.03325 R18 2.91984 0.00002 0.00006 -0.00000 0.00006 2.91990 R19 2.04708 0.00001 -0.00003 0.00005 0.00002 2.04710 R20 2.05615 0.00000 -0.00003 0.00003 -0.00000 2.05615 R21 2.94441 -0.00000 -0.00016 0.00009 -0.00007 2.94434 R22 2.77978 -0.00003 -0.00002 0.00000 -0.00002 2.77976 R23 2.63467 0.00001 -0.00009 0.00009 -0.00000 2.63467 R24 2.62773 -0.00004 0.00003 -0.00003 -0.00001 2.62772 R25 2.61326 0.00000 0.00000 0.00001 0.00002 2.61328 R26 2.03943 -0.00000 -0.00001 0.00001 0.00000 2.03943 R27 2.63211 -0.00001 0.00003 -0.00005 -0.00002 2.63209 R28 2.60999 0.00001 0.00005 -0.00004 0.00001 2.61000 R29 2.05143 0.00000 -0.00002 0.00002 0.00000 2.05143 R30 2.57794 0.00002 -0.00005 0.00004 -0.00000 2.57793 R31 2.60565 -0.00001 -0.00008 0.00005 -0.00002 2.60562 R32 2.04213 0.00001 -0.00002 0.00003 0.00001 2.04213 R33 2.64587 0.00002 0.00003 0.00000 0.00003 2.64590 R34 2.03582 0.00000 -0.00001 0.00002 0.00000 2.03582 R35 2.77378 -0.00000 0.00003 -0.00004 -0.00001 2.77377 R36 2.64023 0.00000 0.00002 -0.00002 -0.00000 2.64023 R37 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R38 2.61211 -0.00001 0.00003 -0.00002 0.00000 2.61211 R39 2.04144 0.00000 -0.00004 0.00004 -0.00000 2.04144 R40 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R41 2.04065 0.00000 -0.00003 0.00003 -0.00000 2.04064 R42 2.64199 -0.00000 0.00002 -0.00002 0.00000 2.64199 R43 2.69856 0.00001 -0.00004 0.00004 0.00000 2.69857 R44 2.61043 0.00000 -0.00001 0.00001 0.00000 2.61043 R45 2.04096 0.00000 -0.00003 0.00003 -0.00000 2.04096 R46 2.04034 -0.00000 -0.00002 0.00001 -0.00000 2.04034 A1 1.55294 -0.00000 0.00002 -0.00003 -0.00001 1.55293 A2 1.90536 0.00000 0.00001 -0.00003 -0.00002 1.90534 A3 1.78874 -0.00000 -0.00003 0.00002 -0.00001 1.78873 A4 1.78486 0.00000 0.00005 -0.00007 -0.00001 1.78484 A5 1.91573 -0.00000 -0.00005 0.00006 0.00001 1.91574 A6 2.10607 0.00000 0.00001 -0.00002 -0.00001 2.10606 A7 2.25431 -0.00000 0.00004 -0.00007 -0.00003 2.25428 A8 1.95753 -0.00001 0.00004 -0.00005 -0.00001 1.95752 A9 2.01066 0.00000 -0.00002 0.00004 0.00002 2.01067 A10 2.15077 -0.00000 -0.00000 -0.00002 -0.00002 2.15075 A11 2.12173 -0.00000 0.00002 -0.00002 0.00000 2.12173 A12 1.92466 0.00000 0.00005 -0.00005 -0.00000 1.92466 A13 2.21934 -0.00000 0.00001 -0.00001 0.00000 2.21934 A14 2.13918 0.00000 -0.00006 0.00006 -0.00000 2.13918 A15 1.93132 0.00002 -0.00000 0.00000 -0.00000 1.93132 A16 1.87840 -0.00000 -0.00010 0.00011 0.00001 1.87841 A17 1.91768 -0.00000 0.00010 -0.00011 -0.00001 1.91767 A18 1.92772 -0.00001 0.00003 -0.00004 -0.00001 1.92771 A19 1.88754 -0.00000 0.00008 -0.00006 0.00002 1.88756 A20 1.92146 0.00001 -0.00010 0.00009 -0.00001 1.92145 A21 1.83195 0.00003 0.00001 0.00000 0.00001 1.83195 A22 1.94977 0.00001 0.00009 -0.00000 0.00008 1.94985 A23 1.95798 -0.00001 -0.00047 0.00040 -0.00007 1.95792 A24 1.91907 -0.00003 -0.00001 -0.00010 -0.00011 1.91896 A25 1.95672 -0.00003 0.00007 -0.00022 -0.00016 1.95656 A26 1.85036 0.00002 0.00031 -0.00008 0.00023 1.85059 A27 2.09273 0.00004 0.00000 0.00006 0.00006 2.09279 A28 2.12188 -0.00005 0.00005 -0.00011 -0.00005 2.12183 A29 2.06528 0.00001 -0.00006 0.00005 -0.00001 2.06527 A30 2.06824 -0.00001 0.00004 -0.00002 0.00002 2.06826 A31 2.13858 0.00001 -0.00010 0.00009 -0.00000 2.13858 A32 2.07458 -0.00000 0.00006 -0.00008 -0.00001 2.07457 A33 2.06309 -0.00000 -0.00005 0.00004 -0.00001 2.06308 A34 2.08915 -0.00001 0.00009 -0.00007 0.00002 2.08917 A35 2.12972 0.00001 -0.00006 0.00005 -0.00001 2.12972 A36 2.07767 -0.00001 0.00007 -0.00009 -0.00002 2.07765 A37 2.06022 0.00001 -0.00008 0.00009 0.00001 2.06023 A38 2.14408 -0.00000 0.00000 0.00001 0.00001 2.14409 A39 2.07279 0.00000 -0.00014 0.00017 0.00003 2.07281 A40 2.04125 -0.00002 -0.00005 0.00004 -0.00001 2.04124 A41 2.09327 0.00003 -0.00007 0.00009 0.00002 2.09329 A42 2.14759 -0.00000 0.00012 -0.00014 -0.00001 2.14758 A43 2.22733 -0.00002 -0.00020 0.00019 -0.00000 2.22733 A44 2.04276 0.00001 0.00009 -0.00005 0.00004 2.04280 A45 2.01301 0.00001 0.00011 -0.00015 -0.00004 2.01297 A46 1.96782 0.00001 -0.00003 0.00005 0.00001 1.96783 A47 2.19296 -0.00001 -0.00007 0.00012 0.00004 2.19300 A48 2.12110 -0.00000 0.00011 -0.00016 -0.00005 2.12105 A49 1.95136 -0.00000 0.00006 -0.00003 0.00002 1.95138 A50 2.10103 -0.00000 -0.00005 0.00001 -0.00004 2.10099 A51 2.23077 0.00000 -0.00001 0.00002 0.00001 2.23078 A52 1.99511 -0.00000 -0.00008 0.00006 -0.00002 1.99509 A53 2.09899 -0.00000 0.00006 -0.00007 -0.00001 2.09898 A54 2.18904 0.00000 0.00002 0.00001 0.00003 2.18907 A55 2.12107 -0.00000 0.00002 -0.00002 -0.00001 2.12106 A56 2.07944 0.00001 -0.00002 0.00003 0.00000 2.07944 A57 2.08268 -0.00000 0.00000 -0.00000 0.00000 2.08268 A58 2.10393 0.00000 -0.00000 -0.00000 -0.00000 2.10393 A59 2.10703 -0.00000 0.00004 -0.00002 0.00001 2.10705 A60 2.07221 -0.00000 -0.00003 0.00002 -0.00001 2.07220 A61 2.08883 0.00000 -0.00003 0.00002 -0.00000 2.08883 A62 2.10033 -0.00000 -0.00001 0.00000 -0.00001 2.10033 A63 2.09402 -0.00000 0.00003 -0.00002 0.00001 2.09403 A64 2.09806 0.00000 0.00004 -0.00003 0.00001 2.09806 A65 2.09167 0.00000 -0.00002 0.00002 -0.00000 2.09167 A66 2.09346 -0.00000 -0.00002 0.00001 -0.00001 2.09345 A67 2.08826 0.00000 -0.00003 0.00002 -0.00001 2.08825 A68 2.09345 -0.00000 0.00004 -0.00003 0.00001 2.09346 A69 2.10147 -0.00000 -0.00001 0.00001 -0.00000 2.10147 A70 2.10461 -0.00000 0.00002 -0.00001 0.00000 2.10462 A71 2.07859 0.00000 0.00002 -0.00001 0.00001 2.07860 A72 2.09998 -0.00000 -0.00004 0.00002 -0.00002 2.09997 A73 3.14148 -0.00000 -0.00001 -0.00001 -0.00002 3.14146 A74 3.13972 0.00010 0.00114 0.00046 0.00160 3.14132 D1 -0.00466 -0.00002 0.00004 -0.00034 -0.00030 -0.00496 D2 3.08226 -0.00001 0.00012 -0.00022 -0.00010 3.08216 D3 0.00043 0.00002 -0.00008 0.00038 0.00030 0.00073 D4 3.13463 0.00001 -0.00001 0.00017 0.00016 3.13479 D5 -2.84851 -0.00001 0.00074 -0.00045 0.00029 -2.84822 D6 -0.76946 -0.00002 0.00078 -0.00057 0.00021 -0.76925 D7 1.30557 0.00001 0.00092 -0.00040 0.00052 1.30609 D8 0.00315 0.00002 0.00030 -0.00007 0.00022 0.00337 D9 3.13742 -0.00000 0.00006 -0.00008 -0.00002 3.13740 D10 -0.01154 -0.00002 -0.00017 0.00001 -0.00016 -0.01169 D11 3.13279 -0.00001 0.00001 -0.00003 -0.00002 3.13277 D12 -0.01319 0.00001 0.00017 -0.00009 0.00008 -0.01311 D13 -3.03845 0.00001 0.00018 0.00012 0.00030 -3.03815 D14 0.00622 -0.00002 -0.00029 0.00010 -0.00019 0.00603 D15 -3.12819 0.00000 -0.00006 0.00011 0.00005 -3.12814 D16 0.01638 0.00000 0.00001 0.00005 0.00005 0.01643 D17 -3.12780 -0.00001 -0.00016 0.00009 -0.00008 -3.12787 D18 3.02885 0.00000 -0.00001 -0.00018 -0.00019 3.02866 D19 -0.11533 -0.00001 -0.00018 -0.00014 -0.00032 -0.11564 D20 1.75511 -0.00001 -0.00024 -0.00001 -0.00025 1.75486 D21 -0.35269 0.00000 -0.00021 -0.00003 -0.00024 -0.35293 D22 -2.44491 -0.00000 -0.00009 -0.00014 -0.00023 -2.44514 D23 -1.24513 -0.00000 -0.00022 0.00024 0.00002 -1.24511 D24 2.93026 0.00000 -0.00019 0.00021 0.00002 2.93028 D25 0.83804 -0.00000 -0.00007 0.00010 0.00003 0.83808 D26 0.00776 0.00001 0.00001 0.00020 0.00021 0.00797 D27 -3.08172 0.00000 -0.00006 0.00008 0.00002 -3.08170 D28 -0.00756 0.00000 -0.00007 0.00010 0.00002 -0.00754 D29 -3.13866 -0.00000 -0.00001 -0.00009 -0.00010 -3.13877 D30 1.21198 0.00001 0.00034 -0.00018 0.00017 1.21215 D31 -0.88755 -0.00000 0.00024 -0.00012 0.00012 -0.88743 D32 -2.94128 0.00000 -0.00018 0.00019 0.00000 -2.94128 D33 -2.99298 0.00001 0.00023 -0.00006 0.00017 -2.99281 D34 1.19068 -0.00000 0.00013 -0.00001 0.00012 1.19080 D35 -0.86306 0.00000 -0.00029 0.00030 0.00001 -0.86305 D36 -0.88927 0.00001 0.00018 -0.00001 0.00017 -0.88910 D37 -2.98880 -0.00001 0.00007 0.00004 0.00012 -2.98868 D38 1.24066 -0.00000 -0.00035 0.00035 0.00000 1.24066 D39 -0.06781 -0.00000 -0.00025 0.00009 -0.00016 -0.06797 D40 -3.12085 0.00000 -0.00019 0.00011 -0.00008 -3.12093 D41 1.95885 0.00002 -0.00019 0.00003 -0.00016 1.95869 D42 -1.09419 0.00002 -0.00014 0.00005 -0.00008 -1.09427 D43 -2.20568 -0.00001 0.00007 -0.00035 -0.00028 -2.20595 D44 1.02447 -0.00001 0.00013 -0.00032 -0.00019 1.02427 D45 0.09628 -0.00001 0.00013 0.00004 0.00017 0.09645 D46 -3.03045 -0.00001 0.00005 -0.00001 0.00004 -3.03041 D47 -1.96000 -0.00002 0.00039 -0.00009 0.00031 -1.95970 D48 1.19645 -0.00002 0.00031 -0.00013 0.00018 1.19663 D49 2.22892 0.00002 0.00016 0.00022 0.00038 2.22930 D50 -0.89781 0.00002 0.00009 0.00017 0.00026 -0.89756 D51 -3.08478 0.00000 -0.00005 0.00002 -0.00003 -3.08481 D52 -0.00824 0.00000 0.00017 -0.00011 0.00005 -0.00819 D53 -0.02889 -0.00000 -0.00010 -0.00002 -0.00011 -0.02900 D54 3.04765 -0.00000 0.00012 -0.00015 -0.00003 3.04762 D55 0.04572 0.00000 0.00018 -0.00011 0.00008 0.04579 D56 3.13738 -0.00000 0.00024 -0.00021 0.00003 3.13741 D57 -3.00867 0.00000 0.00023 -0.00008 0.00015 -3.00852 D58 0.08300 0.00000 0.00029 -0.00018 0.00011 0.08310 D59 3.13674 0.00000 0.00020 -0.00025 -0.00005 3.13669 D60 -0.05815 0.00000 -0.00008 0.00014 0.00006 -0.05809 D61 0.05776 0.00000 0.00000 -0.00013 -0.00013 0.05764 D62 -3.13713 0.00000 -0.00028 0.00026 -0.00001 -3.13714 D63 -3.10107 -0.00000 -0.00020 0.00030 0.00010 -3.10096 D64 0.09201 -0.00000 -0.00013 0.00013 0.00000 0.09201 D65 0.09459 -0.00000 0.00009 -0.00010 -0.00001 0.09459 D66 -2.99552 -0.00000 0.00016 -0.00027 -0.00011 -2.99563 D67 -0.04108 -0.00000 0.00008 -0.00009 -0.00000 -0.04109 D68 3.04642 0.00000 0.00001 0.00010 0.00011 3.04653 D69 3.04303 -0.00000 -0.00022 0.00013 -0.00010 3.04293 D70 -0.04721 0.00000 -0.00028 0.00023 -0.00005 -0.04726 D71 0.09067 -0.00001 -0.00045 -0.00001 -0.00045 0.09022 D72 -3.11007 -0.00000 -0.00036 0.00013 -0.00024 -3.11031 D73 -3.06557 -0.00001 -0.00037 0.00004 -0.00033 -3.06590 D74 0.01688 -0.00000 -0.00029 0.00017 -0.00011 0.01676 D75 0.00394 -0.00001 0.00010 -0.00036 -0.00026 0.00369 D76 3.13442 -0.00001 0.00004 -0.00016 -0.00012 3.13429 D77 -3.12958 -0.00000 0.00003 -0.00013 -0.00010 -3.12968 D78 0.00089 0.00000 -0.00004 0.00007 0.00003 0.00093 D79 -3.07165 -0.00001 -0.00049 -0.00035 -0.00085 -3.07250 D80 0.07057 -0.00001 -0.00048 -0.00035 -0.00083 0.06974 D81 0.08167 -0.00001 -0.00042 -0.00057 -0.00099 0.08068 D82 -3.05929 -0.00001 -0.00041 -0.00056 -0.00097 -3.06026 D83 -3.13835 -0.00000 0.00001 -0.00002 -0.00001 -3.13837 D84 0.00911 -0.00000 -0.00004 -0.00004 -0.00008 0.00903 D85 0.00260 -0.00000 -0.00001 -0.00002 -0.00003 0.00258 D86 -3.13312 -0.00000 -0.00005 -0.00004 -0.00009 -3.13321 D87 3.13858 0.00000 -0.00001 0.00002 0.00001 3.13859 D88 -0.00153 0.00000 0.00001 -0.00001 0.00000 -0.00152 D89 -0.00240 0.00000 0.00000 0.00002 0.00003 -0.00237 D90 3.14069 0.00000 0.00002 -0.00001 0.00002 3.14070 D91 -0.00093 0.00000 0.00002 0.00001 0.00003 -0.00090 D92 -3.14069 -0.00000 -0.00002 -0.00000 -0.00002 -3.14072 D93 3.13491 0.00000 0.00006 0.00003 0.00010 3.13501 D94 -0.00486 0.00000 0.00003 0.00002 0.00005 -0.00481 D95 -0.00098 -0.00000 -0.00002 -0.00001 -0.00003 -0.00102 D96 3.14124 -0.00001 -0.00006 -0.00003 -0.00008 3.14116 D97 3.13879 -0.00000 0.00001 0.00000 0.00002 3.13881 D98 -0.00217 -0.00000 -0.00002 -0.00001 -0.00003 -0.00220 D99 0.00119 0.00000 0.00002 0.00001 0.00003 0.00122 D100 -3.14125 0.00000 0.00001 0.00000 0.00001 -3.14124 D101 -3.14104 0.00001 0.00005 0.00003 0.00008 -3.14095 D102 -0.00030 0.00000 0.00004 0.00002 0.00006 -0.00023 D103 0.00052 -0.00000 -0.00001 -0.00002 -0.00003 0.00049 D104 3.14060 -0.00000 -0.00003 0.00001 -0.00002 3.14058 D105 -3.14022 0.00000 0.00000 -0.00001 -0.00001 -3.14023 D106 -0.00014 0.00000 -0.00002 0.00002 -0.00000 -0.00014 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003852 0.000006 NO RMS Displacement 0.000770 0.000004 NO Predicted change in Energy=-1.932634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230743 5.338991 7.761931 2 9 0 -0.206344 7.364874 1.440787 3 9 0 3.018438 10.099388 4.844886 4 8 0 2.772001 5.895235 5.090295 5 1 0 1.827641 5.707891 5.026316 6 7 0 4.862412 6.231917 1.514835 7 7 0 4.816131 8.235573 2.555275 8 7 0 4.708381 7.229816 3.451429 9 7 0 1.911118 7.712475 8.766994 10 7 0 -0.147517 9.180471 15.916384 11 6 0 4.909855 7.584697 1.414203 12 6 0 4.725828 6.047423 2.812015 13 6 0 4.454367 7.508192 4.840025 14 6 0 2.962358 7.288018 5.176024 15 6 0 2.068916 8.055891 4.156349 16 6 0 1.279296 7.346921 3.252094 17 6 0 0.550094 8.056181 2.315297 18 6 0 0.530018 9.448732 2.294951 19 6 0 1.347261 10.143816 3.164752 20 6 0 2.112152 9.441641 4.049564 21 6 0 2.610086 7.816020 6.503022 22 6 0 2.242565 7.100666 7.623017 23 6 0 1.783102 5.499269 9.374376 24 6 0 1.658582 6.842752 9.748508 25 6 0 1.274029 7.322629 11.081294 26 6 0 1.083294 6.441049 12.148283 27 6 0 0.717486 6.914826 13.394231 28 6 0 0.538257 8.287182 13.587439 29 6 0 0.728926 9.177752 12.526704 30 6 0 1.094209 8.693886 11.285472 31 6 0 0.159837 8.780382 14.873049 32 1 0 5.022961 8.103309 0.476813 33 1 0 4.639908 5.107925 3.329348 34 1 0 1.261690 6.268375 3.218268 35 1 0 -0.168451 9.939327 1.624190 36 1 0 2.625066 8.889725 6.624435 37 1 0 1.621295 4.626071 9.984243 38 1 0 1.223686 5.377919 12.017707 39 1 0 0.571737 6.230536 14.216792 40 1 0 0.589568 10.237598 12.680871 41 1 0 1.243401 9.371834 10.458502 42 1 0 4.736070 8.537712 5.025035 43 1 0 5.044548 6.841117 5.464994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071101 0.000000 3 F 5.638351 5.428138 0.000000 4 O 2.782087 4.934500 4.218514 0.000000 5 H 2.789654 4.442827 4.553697 0.964886 0.000000 6 N 6.837339 5.194359 5.426492 4.155368 4.670646 7 N 6.494897 5.217802 3.456562 4.010233 4.628854 8 N 5.319243 5.311822 3.609997 2.866454 3.618728 9 N 2.597256 7.633989 4.722970 4.190656 4.244761 10 N 9.322456 14.589132 11.551872 11.684202 11.599725 11 C 7.246689 5.120989 4.655182 4.575845 5.105860 12 C 5.588291 5.286045 4.844189 3.005189 3.663045 13 C 4.264678 5.770407 2.962468 2.344061 3.189902 14 C 3.319772 4.898835 2.831360 1.408343 1.951101 15 C 4.517517 3.609514 2.356174 2.456627 2.515583 16 C 5.027491 2.342708 3.624593 2.777507 2.476886 17 C 6.314549 1.347172 4.082430 4.160189 3.807390 18 C 7.047717 2.369449 3.621844 5.046561 4.810205 19 C 6.708274 3.620534 2.370159 4.877298 4.834627 20 C 5.534209 4.061293 1.373507 3.754400 3.869868 21 C 2.804359 5.810511 2.851304 2.389860 2.690183 22 C 1.767183 6.654842 4.160808 2.854478 2.975708 23 C 1.681085 8.389291 6.572931 4.414528 4.353289 24 C 2.556394 8.530463 6.041555 4.882257 4.859587 25 C 3.983502 9.753597 7.046001 6.338252 6.290995 26 C 4.665967 10.824375 8.394512 7.277695 7.198193 27 C 6.041192 11.997535 9.408885 8.614869 8.527083 28 C 6.744841 12.204354 9.266478 9.105629 9.033719 29 C 6.300365 11.272036 8.068556 8.381482 8.336841 30 C 4.996235 10.018759 6.867258 7.001975 6.973601 31 C 8.166996 13.511603 10.510729 10.528521 10.448919 32 H 8.277131 5.368442 5.204086 5.588079 6.053601 33 H 5.050273 5.669801 5.462666 2.685119 3.338937 34 H 4.737899 2.552818 4.517599 2.434082 1.975723 35 H 8.036858 2.581255 4.533736 6.083980 5.784798 36 H 3.749280 6.100186 2.187424 3.367810 3.648827 37 H 2.412126 9.155979 7.636897 5.185136 5.078775 38 H 4.373477 10.856529 8.772842 7.117157 7.025182 39 H 6.724016 12.849843 10.430100 9.393964 9.290603 40 H 7.133427 11.628651 8.204948 9.013101 8.980161 41 H 4.950774 9.351409 5.932350 6.575790 6.578333 42 H 4.898886 6.216900 2.328422 3.293100 4.057936 43 H 3.930624 6.636297 3.886642 2.489892 3.438768 6 7 8 9 10 6 N 0.000000 7 N 2.258162 0.000000 8 N 2.184015 1.351387 0.000000 9 N 7.968438 6.877367 6.026017 0.000000 10 N 15.530549 14.284602 13.518872 7.583321 0.000000 11 C 1.357348 1.316993 2.077696 7.941806 15.441397 12 C 1.317334 2.205011 1.344324 6.793877 14.327943 13 C 3.585006 2.424879 1.438825 4.683047 12.110308 14 C 4.257917 3.347037 2.454835 3.765678 11.340548 15 C 4.255361 3.184794 2.854136 4.626109 12.019803 16 C 4.135217 3.712743 3.436870 5.562999 12.875633 17 C 4.750238 4.276545 4.389194 6.602645 13.665294 18 C 5.452167 4.462095 4.870293 6.841737 13.640910 19 C 5.511939 4.005734 4.457657 6.133063 12.875034 20 C 4.928601 3.316474 3.462708 5.028377 12.082869 21 C 5.697751 4.541736 3.749494 2.371676 9.903407 22 C 6.702851 5.795969 4.847585 1.338974 8.877951 23 C 8.472974 7.949009 6.828862 2.298604 7.750897 24 C 8.856128 7.978261 7.007446 1.335500 6.838832 25 C 10.275372 9.277550 8.367690 2.431840 5.371263 26 C 11.286969 10.448932 9.455088 3.706066 4.818497 27 C 12.600271 11.663028 10.718479 4.844825 3.498947 28 C 12.987309 11.832646 11.011207 5.044970 2.586935 29 C 12.125382 10.817686 10.099066 4.204763 3.501156 30 C 10.757601 9.501530 8.750884 2.823692 4.819128 31 C 14.389258 13.179735 12.391405 6.441375 1.158916 32 H 2.146014 2.092912 3.116134 8.863602 16.317919 33 H 2.146002 3.226829 2.126503 6.618003 14.069063 34 H 3.983492 4.116245 3.585863 5.770229 13.103751 35 H 6.250314 5.349369 5.870582 7.765509 14.312341 36 H 6.178808 4.667627 4.142882 2.546801 9.701137 37 H 9.209476 8.855791 7.680316 3.330402 7.685151 38 H 11.148092 10.517103 9.431529 4.060769 5.615985 39 H 13.407073 12.570841 11.575986 5.804342 3.479663 40 H 12.608848 11.153458 10.544856 4.841609 3.482722 41 H 10.146206 8.747370 8.105147 2.461812 5.635578 42 H 4.201685 2.489460 2.046361 4.760633 11.953411 43 H 4.001006 3.234678 2.078109 4.634745 11.902171 11 12 13 14 15 11 C 0.000000 12 C 2.085895 0.000000 13 C 3.456817 2.514033 0.000000 14 C 4.246418 3.199600 1.545142 0.000000 15 C 3.976471 3.591707 2.541213 1.558077 0.000000 16 C 4.076192 3.709576 3.553676 2.556888 1.394208 17 C 4.476805 4.660321 4.681655 3.820059 2.386691 18 C 4.840798 5.425964 5.063953 4.345750 2.788013 19 C 4.722879 5.321614 4.405356 3.848290 2.421462 20 C 4.268549 4.459097 3.138316 2.574851 1.390531 21 C 5.589144 4.607368 2.502337 1.470988 2.420181 22 C 6.774813 5.515583 3.578154 2.557533 3.600055 23 C 8.802837 7.212814 5.633095 4.713430 5.817715 24 C 8.976742 7.625974 5.687919 4.775531 5.736926 25 C 10.331532 9.051079 7.007312 6.141975 7.008878 26 C 11.452990 10.029401 8.118716 7.270531 8.212805 27 C 12.710065 11.349119 9.353652 8.527464 9.405683 28 C 12.953456 11.775485 9.615612 8.810590 9.557294 29 C 11.979385 10.961266 8.703526 7.911498 8.550847 30 C 10.641024 9.591240 7.364802 6.541543 7.223675 31 C 14.322460 13.182787 10.987403 10.203605 10.909497 32 H 1.077243 3.125400 4.440168 5.195515 4.718858 33 H 3.142460 1.075951 2.842156 3.313184 3.998053 34 H 4.277437 3.494869 3.789516 2.786530 2.174125 35 H 5.601568 6.364889 6.133715 5.426502 3.868458 36 H 5.836941 5.198695 2.905012 2.185663 2.663838 37 H 9.644360 7.943502 6.541857 5.657153 6.777048 38 H 11.440804 9.872081 8.154414 7.313007 8.347868 39 H 13.585261 12.139150 10.228929 9.411101 10.333731 40 H 12.354780 11.491760 9.157794 8.405527 8.922769 41 H 9.921497 9.035916 6.734297 5.933100 6.490787 42 H 3.738522 3.331531 1.083280 2.174991 2.846134 43 H 4.120674 2.787441 1.088066 2.149125 3.470247 16 17 18 19 20 16 C 0.000000 17 C 1.382886 0.000000 18 C 2.427993 1.392845 0.000000 19 C 2.799084 2.390663 1.381153 0.000000 20 C 2.391121 2.714260 2.362597 1.364184 0.000000 21 C 3.543951 4.673145 4.969939 4.261151 2.984969 22 C 4.482577 5.652376 6.069144 5.471604 4.273960 23 C 6.414824 7.608462 8.202849 7.766672 6.633565 24 C 6.526978 7.612738 7.976233 7.371552 6.279961 25 C 7.829239 8.826374 9.070484 8.404528 7.391744 26 C 8.944339 9.979006 10.316996 9.720287 8.697778 27 C 10.166872 11.138829 11.386389 10.745475 9.780219 28 C 10.404450 11.274515 11.352072 10.617626 9.735552 29 C 9.469595 10.274372 10.237272 9.431954 8.593302 30 C 8.147621 9.009260 9.039777 8.253024 7.345318 31 C 11.762423 12.584669 12.601280 11.847073 11.018013 32 H 4.721159 4.836196 5.030143 4.989936 4.798802 33 H 4.038908 5.142673 6.066612 6.019037 5.068467 34 H 1.079219 2.125553 3.391538 3.876755 3.388798 35 H 3.386238 2.130768 1.085570 2.170837 3.366196 36 H 3.945127 4.854789 4.842123 3.895502 2.682845 37 H 7.269238 8.469112 9.141890 8.776449 7.658398 38 H 8.984210 10.087793 10.563364 10.055041 8.988576 39 H 11.044074 12.040724 12.348637 11.750012 10.772957 40 H 9.886030 10.592699 10.416007 9.546697 8.800641 41 H 7.485579 8.277887 8.195023 7.335225 6.467928 42 H 4.063323 5.009685 5.096488 4.186197 2.941697 43 H 4.396577 5.621128 6.101623 5.465241 4.167147 21 22 23 24 25 21 C 0.000000 22 C 1.378837 0.000000 23 C 3.780992 2.417196 0.000000 24 C 3.519344 2.219294 1.400152 0.000000 25 C 4.794690 3.598195 2.548993 1.467815 0.000000 26 C 6.007546 4.717736 3.011850 2.500248 1.397150 27 C 7.202975 5.972212 4.393015 3.765920 2.413654 28 C 7.396177 6.315601 5.203076 4.251929 2.784329 29 C 6.455835 5.536383 4.957791 3.746313 2.414089 30 C 5.093167 4.155797 3.785820 2.471330 1.397987 31 C 8.774455 7.728012 6.605762 5.679927 4.212348 32 H 6.497670 7.733313 9.820608 9.943459 11.274705 33 H 4.639629 5.306021 6.697525 7.287217 8.736516 34 H 3.873368 4.588750 6.225837 6.567454 7.933396 35 H 6.002641 7.060943 9.142650 8.884333 9.917896 36 H 1.080651 2.084275 4.445926 3.857981 4.913723 37 H 4.824145 3.476347 1.077309 2.229492 2.931815 38 H 6.186937 4.829003 2.704602 2.735714 2.159005 39 H 8.134548 6.857600 5.044914 4.639139 3.393705 40 H 6.936307 6.176944 5.899932 4.611564 3.394728 41 H 4.464774 3.767826 4.057507 2.659460 2.141973 42 H 2.687954 3.877135 6.071978 5.886851 7.080990 43 H 2.820381 3.546201 5.265059 5.460152 6.781703 26 27 28 29 30 26 C 0.000000 27 C 1.382269 0.000000 28 C 2.403423 1.397431 0.000000 29 C 2.785376 2.423545 1.398081 0.000000 30 C 2.412433 2.784572 2.402820 1.381382 0.000000 31 C 3.708045 2.445030 1.428020 2.446855 3.708267 32 H 12.430097 13.667820 13.857666 12.837174 11.515684 33 H 9.602100 10.952267 11.496071 10.791228 9.419713 34 H 8.933465 10.210988 10.588609 9.767050 8.425611 35 H 11.160705 12.184677 12.097452 10.965860 9.822718 36 H 6.235861 7.305424 7.293919 6.206052 4.909902 37 H 2.875180 4.205150 5.249736 5.289445 4.303270 38 H 1.080281 2.124416 3.376046 3.865566 3.398319 39 H 2.141200 1.079862 2.151046 3.401057 3.864416 40 H 3.865384 3.400891 2.151423 1.080028 2.141226 41 H 3.386811 3.864192 3.385845 2.140049 1.079699 42 H 8.275230 9.424767 9.539348 8.528886 7.244350 43 H 7.779328 9.033366 9.400632 8.599547 7.274331 31 32 33 34 35 31 C 0.000000 32 H 15.210523 0.000000 33 H 12.915688 4.154036 0.000000 34 H 11.973227 5.002971 3.573700 0.000000 35 H 13.303503 5.624784 7.026401 4.249973 0.000000 36 H 8.609816 6.645421 5.405478 4.509129 5.823045 37 H 6.579862 10.679595 7.323376 6.971721 10.066000 38 H 4.567440 12.452087 9.339756 8.844460 11.435457 39 H 2.664967 14.563919 11.676759 11.020209 13.148256 40 H 2.667168 13.158618 11.409197 10.283352 11.086648 41 H 4.583901 10.748412 8.974520 7.877359 8.964399 42 H 10.862052 4.577919 3.827275 4.526103 6.130628 43 H 10.776486 5.145439 2.780048 4.436870 7.178163 36 37 38 39 40 36 H 0.000000 37 H 5.520381 0.000000 38 H 6.586655 2.204164 0.000000 39 H 8.302489 4.646542 2.447034 0.000000 40 H 6.529964 6.310744 4.945541 4.291377 0.000000 41 H 4.103840 4.784349 4.287524 4.944050 2.473048 42 H 2.671766 7.042478 8.439111 10.351480 8.871016 43 H 3.375647 6.086765 7.725152 9.847478 9.135197 41 42 43 41 H 0.000000 42 H 6.512839 0.000000 43 H 6.766711 1.779651 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354311 0.0584732 0.0556859 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4663410221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4311407542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000153 -0.000204 0.000111 Rot= 1.000000 0.000004 -0.000004 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2043 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2957 849. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284575 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003754 0.000016802 -0.000020335 2 9 -0.000013499 -0.000000965 -0.000002914 3 9 -0.000004695 -0.000013365 0.000001470 4 8 0.000014740 0.000030396 -0.000010070 5 1 -0.000019182 -0.000004012 0.000013164 6 7 0.000010014 0.000009100 -0.000005230 7 7 0.000009043 -0.000003933 -0.000000694 8 7 0.000012007 0.000012285 0.000017252 9 7 -0.000013170 0.000003212 0.000015546 10 7 0.000005001 -0.000004068 -0.000007631 11 6 -0.000018378 -0.000011245 -0.000009864 12 6 -0.000012329 0.000000195 -0.000000639 13 6 0.000012596 0.000014531 -0.000007354 14 6 -0.000040127 -0.000056681 0.000026850 15 6 -0.000003179 0.000042471 -0.000017414 16 6 -0.000003822 -0.000017336 0.000000404 17 6 0.000021229 0.000022412 0.000016630 18 6 -0.000012617 -0.000014006 -0.000009464 19 6 -0.000010434 0.000001290 -0.000012407 20 6 0.000024401 -0.000020210 0.000026361 21 6 0.000018816 0.000005213 -0.000015703 22 6 0.000014093 -0.000022105 -0.000012338 23 6 0.000006578 -0.000012299 0.000018090 24 6 -0.000003396 0.000012401 -0.000011172 25 6 0.000004865 -0.000001296 -0.000001967 26 6 -0.000006907 0.000005339 0.000008601 27 6 0.000005474 -0.000000448 -0.000010488 28 6 0.000002329 -0.000001851 -0.000004428 29 6 0.000003045 -0.000009530 0.000001199 30 6 0.000007615 0.000004779 0.000004202 31 6 0.000001406 0.000005708 0.000015437 32 1 -0.000001543 0.000000029 -0.000002969 33 1 -0.000000485 -0.000002031 -0.000003157 34 1 -0.000003972 0.000001266 -0.000005663 35 1 0.000002148 0.000007393 0.000000326 36 1 -0.000001519 0.000005468 0.000000464 37 1 0.000003586 -0.000001571 -0.000001467 38 1 -0.000002257 -0.000002778 -0.000000895 39 1 0.000001312 -0.000002340 0.000003674 40 1 0.000002699 0.000002701 0.000002322 41 1 0.000001929 -0.000000452 0.000000393 42 1 -0.000005991 0.000006668 -0.000000212 43 1 -0.000003670 -0.000007136 0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056681 RMS 0.000012629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033758 RMS 0.000007172 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.68D-07 DEPred=-1.93D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 2.93D-03 DXMaxT set to 3.44D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00332 0.00511 0.00949 0.01208 0.01241 Eigenvalues --- 0.01333 0.01479 0.01628 0.01699 0.01834 Eigenvalues --- 0.01848 0.01885 0.02077 0.02117 0.02122 Eigenvalues --- 0.02150 0.02166 0.02181 0.02186 0.02195 Eigenvalues --- 0.02215 0.02225 0.02234 0.02257 0.02259 Eigenvalues --- 0.02262 0.02279 0.02311 0.02357 0.02402 Eigenvalues --- 0.02510 0.02536 0.02554 0.02767 0.03642 Eigenvalues --- 0.05335 0.05552 0.05720 0.06875 0.07365 Eigenvalues --- 0.08037 0.08273 0.09279 0.11898 0.12724 Eigenvalues --- 0.15817 0.15893 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16018 0.16064 0.16098 Eigenvalues --- 0.16211 0.17310 0.18603 0.21988 0.22089 Eigenvalues --- 0.22886 0.22995 0.23559 0.23666 0.23727 Eigenvalues --- 0.23793 0.24090 0.24818 0.24961 0.24999 Eigenvalues --- 0.25067 0.25106 0.25761 0.25852 0.26146 Eigenvalues --- 0.27222 0.28123 0.29773 0.33049 0.34871 Eigenvalues --- 0.34940 0.35339 0.35452 0.35600 0.35796 Eigenvalues --- 0.35876 0.35909 0.35947 0.35998 0.36070 Eigenvalues --- 0.36306 0.36378 0.36562 0.36972 0.38193 Eigenvalues --- 0.40410 0.41319 0.42178 0.42927 0.43064 Eigenvalues --- 0.43585 0.44684 0.45036 0.46117 0.46298 Eigenvalues --- 0.46997 0.47240 0.47313 0.47512 0.49038 Eigenvalues --- 0.49180 0.50527 0.52122 0.52419 0.52839 Eigenvalues --- 0.54204 0.54420 0.54684 0.56398 0.56994 Eigenvalues --- 0.60775 0.66813 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.44758034D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.41157 -0.26084 0.14989 -0.19666 -0.14622 RFO-DIIS coefs: 0.02502 0.01276 0.00448 0.00000 Iteration 1 RMS(Cart)= 0.00115699 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33949 -0.00002 -0.00003 -0.00003 -0.00006 3.33943 R2 3.17679 0.00001 -0.00009 0.00006 -0.00003 3.17676 R3 2.54579 0.00001 0.00002 0.00001 0.00002 2.54581 R4 2.59555 -0.00001 0.00001 -0.00003 -0.00002 2.59553 R5 1.82337 0.00002 -0.00004 0.00004 0.00001 1.82338 R6 2.66138 -0.00003 0.00012 -0.00007 0.00004 2.66143 R7 2.56502 -0.00001 0.00002 -0.00002 0.00000 2.56502 R8 2.48940 0.00001 0.00005 -0.00003 0.00002 2.48942 R9 2.55375 0.00000 0.00003 -0.00001 0.00001 2.55376 R10 2.48876 0.00001 -0.00001 0.00001 -0.00000 2.48875 R11 2.54040 0.00001 -0.00003 0.00003 -0.00000 2.54040 R12 2.71899 -0.00000 0.00003 -0.00003 0.00001 2.71899 R13 2.53029 0.00001 0.00003 0.00000 0.00004 2.53033 R14 2.52373 -0.00001 0.00000 -0.00001 -0.00001 2.52372 R15 2.19003 -0.00001 0.00001 -0.00001 -0.00000 2.19003 R16 2.03569 0.00000 0.00001 -0.00000 0.00000 2.03570 R17 2.03325 0.00000 -0.00000 0.00000 0.00000 2.03325 R18 2.91990 0.00002 0.00007 0.00004 0.00011 2.92001 R19 2.04710 0.00001 0.00001 0.00001 0.00002 2.04712 R20 2.05615 0.00000 -0.00001 0.00001 0.00000 2.05615 R21 2.94434 0.00000 -0.00019 0.00011 -0.00008 2.94426 R22 2.77976 -0.00002 -0.00000 -0.00005 -0.00005 2.77971 R23 2.63467 0.00001 -0.00004 0.00003 -0.00001 2.63467 R24 2.62772 -0.00003 0.00001 -0.00004 -0.00004 2.62769 R25 2.61328 -0.00000 0.00002 -0.00001 0.00002 2.61329 R26 2.03943 0.00000 0.00001 -0.00000 0.00000 2.03943 R27 2.63209 -0.00001 -0.00001 -0.00001 -0.00003 2.63207 R28 2.61000 0.00000 0.00003 -0.00002 0.00001 2.61001 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57793 0.00002 -0.00002 0.00003 0.00001 2.57795 R31 2.60562 -0.00001 -0.00004 -0.00000 -0.00004 2.60558 R32 2.04213 0.00001 0.00000 0.00001 0.00001 2.04215 R33 2.64590 0.00001 0.00004 0.00001 0.00005 2.64595 R34 2.03582 -0.00000 0.00001 -0.00000 0.00000 2.03582 R35 2.77377 0.00000 -0.00001 0.00001 -0.00000 2.77377 R36 2.64023 0.00000 -0.00000 0.00001 0.00000 2.64023 R37 2.64181 0.00000 -0.00001 0.00002 0.00000 2.64182 R38 2.61211 -0.00001 0.00003 -0.00003 -0.00000 2.61211 R39 2.04144 0.00000 -0.00001 0.00001 -0.00000 2.04143 R40 2.64076 -0.00000 -0.00001 0.00000 -0.00001 2.64075 R41 2.04064 0.00000 -0.00001 0.00001 0.00000 2.04065 R42 2.64199 -0.00000 0.00001 -0.00001 -0.00000 2.64199 R43 2.69857 0.00001 -0.00000 0.00001 0.00001 2.69858 R44 2.61043 -0.00000 0.00001 -0.00001 0.00000 2.61043 R45 2.04096 0.00000 -0.00001 0.00001 0.00000 2.04096 R46 2.04034 0.00000 -0.00000 -0.00000 -0.00000 2.04033 A1 1.55293 0.00000 0.00001 -0.00001 0.00000 1.55293 A2 1.90534 0.00000 -0.00006 0.00003 -0.00003 1.90532 A3 1.78873 0.00000 0.00005 -0.00005 0.00000 1.78873 A4 1.78484 0.00001 0.00010 -0.00008 0.00003 1.78487 A5 1.91574 -0.00001 -0.00005 0.00003 -0.00002 1.91572 A6 2.10606 0.00001 0.00004 -0.00001 0.00003 2.10609 A7 2.25428 -0.00000 -0.00002 -0.00003 -0.00005 2.25423 A8 1.95752 -0.00000 0.00002 -0.00003 -0.00001 1.95751 A9 2.01067 -0.00000 -0.00010 0.00009 -0.00002 2.01066 A10 2.15075 -0.00000 0.00003 -0.00004 -0.00001 2.15075 A11 2.12173 0.00000 0.00007 -0.00005 0.00002 2.12176 A12 1.92466 0.00000 0.00000 0.00001 0.00001 1.92467 A13 2.21934 -0.00000 0.00003 -0.00004 -0.00001 2.21934 A14 2.13918 0.00000 -0.00004 0.00003 -0.00000 2.13917 A15 1.93132 0.00002 -0.00001 0.00005 0.00003 1.93136 A16 1.87841 -0.00000 -0.00002 0.00004 0.00002 1.87844 A17 1.91767 -0.00000 0.00002 -0.00004 -0.00002 1.91765 A18 1.92771 -0.00001 0.00003 -0.00005 -0.00002 1.92769 A19 1.88756 -0.00001 0.00004 -0.00006 -0.00002 1.88754 A20 1.92145 0.00001 -0.00005 0.00005 0.00001 1.92145 A21 1.83195 0.00002 -0.00003 0.00008 0.00005 1.83201 A22 1.94985 0.00000 0.00003 0.00006 0.00009 1.94994 A23 1.95792 -0.00000 -0.00021 0.00011 -0.00010 1.95781 A24 1.91896 -0.00001 -0.00010 -0.00003 -0.00013 1.91883 A25 1.95656 -0.00002 -0.00008 -0.00015 -0.00023 1.95633 A26 1.85059 0.00001 0.00038 -0.00008 0.00031 1.85090 A27 2.09279 0.00001 0.00004 0.00002 0.00006 2.09285 A28 2.12183 -0.00003 -0.00000 -0.00007 -0.00007 2.12176 A29 2.06527 0.00001 -0.00004 0.00005 0.00001 2.06527 A30 2.06826 -0.00001 0.00005 -0.00005 0.00000 2.06826 A31 2.13858 0.00001 -0.00006 0.00008 0.00002 2.13859 A32 2.07457 -0.00000 0.00002 -0.00003 -0.00001 2.07455 A33 2.06308 -0.00000 -0.00002 -0.00000 -0.00002 2.06306 A34 2.08917 -0.00001 0.00006 -0.00005 0.00001 2.08918 A35 2.12972 0.00001 -0.00004 0.00005 0.00001 2.12973 A36 2.07765 -0.00001 0.00001 -0.00004 -0.00003 2.07762 A37 2.06023 0.00001 -0.00003 0.00007 0.00003 2.06027 A38 2.14409 -0.00000 0.00002 -0.00002 0.00000 2.14409 A39 2.07281 0.00000 -0.00002 0.00005 0.00003 2.07285 A40 2.04124 -0.00001 -0.00002 0.00000 -0.00002 2.04123 A41 2.09329 0.00002 0.00000 0.00004 0.00004 2.09333 A42 2.14758 -0.00001 0.00002 -0.00005 -0.00002 2.14755 A43 2.22733 -0.00002 -0.00003 -0.00006 -0.00009 2.22724 A44 2.04280 0.00001 0.00006 0.00003 0.00009 2.04289 A45 2.01297 0.00001 -0.00003 0.00002 -0.00000 2.01297 A46 1.96783 0.00000 -0.00002 0.00004 0.00002 1.96785 A47 2.19300 -0.00001 0.00005 -0.00004 0.00000 2.19300 A48 2.12105 0.00001 -0.00002 0.00001 -0.00001 2.12104 A49 1.95138 -0.00001 0.00004 -0.00003 0.00001 1.95139 A50 2.10099 0.00000 -0.00005 0.00001 -0.00004 2.10095 A51 2.23078 0.00001 0.00001 0.00002 0.00003 2.23081 A52 1.99509 0.00000 -0.00006 0.00003 -0.00002 1.99507 A53 2.09898 -0.00000 0.00001 -0.00001 -0.00001 2.09897 A54 2.18907 -0.00000 0.00005 -0.00002 0.00003 2.18910 A55 2.12106 0.00000 0.00001 -0.00001 -0.00000 2.12106 A56 2.07944 0.00000 -0.00001 0.00002 0.00001 2.07945 A57 2.08268 -0.00000 0.00000 -0.00001 -0.00001 2.08267 A58 2.10393 0.00000 -0.00001 0.00001 0.00000 2.10393 A59 2.10705 -0.00000 0.00002 -0.00001 0.00001 2.10706 A60 2.07220 -0.00000 -0.00002 -0.00000 -0.00002 2.07218 A61 2.08883 0.00000 -0.00001 0.00000 -0.00000 2.08882 A62 2.10033 0.00000 -0.00001 0.00000 -0.00001 2.10032 A63 2.09403 -0.00000 0.00001 -0.00001 0.00001 2.09404 A64 2.09806 -0.00000 0.00001 -0.00001 0.00000 2.09807 A65 2.09167 0.00000 -0.00001 0.00001 0.00000 2.09167 A66 2.09345 -0.00000 -0.00001 -0.00000 -0.00001 2.09345 A67 2.08825 0.00000 -0.00002 0.00001 -0.00000 2.08825 A68 2.09346 -0.00000 0.00001 -0.00001 0.00000 2.09347 A69 2.10147 -0.00000 0.00000 -0.00000 -0.00000 2.10147 A70 2.10462 -0.00000 0.00001 -0.00001 0.00000 2.10462 A71 2.07860 0.00000 0.00001 -0.00000 0.00001 2.07861 A72 2.09997 0.00000 -0.00002 0.00001 -0.00002 2.09995 A73 3.14146 -0.00000 0.00000 0.00001 0.00001 3.14147 A74 3.14132 -0.00000 0.00057 -0.00063 -0.00005 3.14127 D1 -0.00496 -0.00000 -0.00013 -0.00000 -0.00014 -0.00510 D2 3.08216 -0.00000 0.00003 0.00004 0.00007 3.08223 D3 0.00073 0.00000 0.00013 0.00001 0.00014 0.00087 D4 3.13479 0.00000 0.00012 0.00005 0.00017 3.13496 D5 -2.84822 -0.00001 0.00084 -0.00077 0.00007 -2.84815 D6 -0.76925 -0.00001 0.00071 -0.00072 -0.00001 -0.76925 D7 1.30609 0.00000 0.00108 -0.00070 0.00038 1.30647 D8 0.00337 0.00001 0.00008 0.00014 0.00021 0.00358 D9 3.13740 0.00000 -0.00002 0.00000 -0.00001 3.13739 D10 -0.01169 -0.00000 -0.00007 -0.00008 -0.00015 -0.01184 D11 3.13277 -0.00000 0.00004 -0.00006 -0.00002 3.13274 D12 -0.01311 0.00000 0.00000 0.00007 0.00007 -0.01304 D13 -3.03815 0.00001 0.00030 0.00010 0.00041 -3.03775 D14 0.00603 -0.00001 -0.00005 -0.00013 -0.00018 0.00585 D15 -3.12814 0.00000 0.00004 0.00000 0.00004 -3.12810 D16 0.01643 0.00000 0.00004 0.00001 0.00006 0.01649 D17 -3.12787 -0.00000 -0.00005 -0.00001 -0.00007 -3.12794 D18 3.02866 -0.00000 -0.00029 -0.00002 -0.00031 3.02835 D19 -0.11564 -0.00000 -0.00039 -0.00005 -0.00043 -0.11608 D20 1.75486 -0.00000 -0.00037 0.00007 -0.00030 1.75456 D21 -0.35293 0.00000 -0.00038 0.00007 -0.00031 -0.35324 D22 -2.44514 -0.00000 -0.00032 0.00000 -0.00032 -2.44545 D23 -1.24511 0.00000 0.00000 0.00010 0.00011 -1.24501 D24 2.93028 0.00000 -0.00001 0.00011 0.00010 2.93038 D25 0.83808 -0.00000 0.00005 0.00004 0.00009 0.83816 D26 0.00797 0.00000 0.00009 0.00000 0.00009 0.00807 D27 -3.08170 -0.00000 -0.00007 -0.00003 -0.00010 -3.08180 D28 -0.00754 0.00000 0.00001 0.00000 0.00002 -0.00752 D29 -3.13877 -0.00000 -0.00009 -0.00001 -0.00010 -3.13887 D30 1.21215 0.00000 -0.00013 0.00001 -0.00012 1.21203 D31 -0.88743 -0.00000 -0.00009 -0.00010 -0.00019 -0.88762 D32 -2.94128 0.00000 -0.00045 0.00011 -0.00034 -2.94162 D33 -2.99281 0.00000 -0.00014 0.00006 -0.00008 -2.99289 D34 1.19080 -0.00000 -0.00011 -0.00005 -0.00015 1.19065 D35 -0.86305 0.00000 -0.00047 0.00016 -0.00031 -0.86336 D36 -0.88910 0.00000 -0.00016 0.00006 -0.00010 -0.88920 D37 -2.98868 -0.00000 -0.00013 -0.00004 -0.00017 -2.98885 D38 1.24066 -0.00000 -0.00049 0.00016 -0.00033 1.24033 D39 -0.06797 -0.00000 -0.00006 -0.00014 -0.00019 -0.06816 D40 -3.12093 -0.00000 -0.00003 -0.00007 -0.00011 -3.12104 D41 1.95869 0.00001 -0.00014 -0.00001 -0.00015 1.95854 D42 -1.09427 0.00001 -0.00012 0.00005 -0.00007 -1.09434 D43 -2.20595 -0.00001 -0.00007 -0.00025 -0.00032 -2.20627 D44 1.02427 -0.00001 -0.00004 -0.00019 -0.00024 1.02404 D45 0.09645 -0.00000 0.00031 -0.00010 0.00022 0.09666 D46 -3.03041 0.00000 0.00012 -0.00005 0.00007 -3.03034 D47 -1.95970 -0.00001 0.00055 -0.00017 0.00038 -1.95932 D48 1.19663 -0.00001 0.00035 -0.00013 0.00023 1.19685 D49 2.22930 0.00001 0.00048 -0.00001 0.00047 2.22977 D50 -0.89756 0.00001 0.00028 0.00004 0.00032 -0.89724 D51 -3.08481 0.00000 -0.00010 0.00010 -0.00000 -3.08481 D52 -0.00819 0.00000 0.00007 0.00002 0.00009 -0.00810 D53 -0.02900 -0.00000 -0.00012 0.00003 -0.00009 -0.02909 D54 3.04762 -0.00000 0.00005 -0.00005 0.00000 3.04762 D55 0.04579 -0.00000 0.00011 -0.00013 -0.00002 0.04577 D56 3.13741 -0.00000 0.00022 -0.00023 -0.00000 3.13741 D57 -3.00852 -0.00000 0.00013 -0.00007 0.00006 -3.00846 D58 0.08310 -0.00000 0.00024 -0.00017 0.00008 0.08318 D59 3.13669 0.00000 -0.00008 0.00011 0.00004 3.13672 D60 -0.05809 0.00000 -0.00000 0.00008 0.00008 -0.05801 D61 0.05764 0.00000 -0.00024 0.00019 -0.00005 0.05758 D62 -3.13714 0.00000 -0.00017 0.00016 -0.00001 -3.13715 D63 -3.10096 -0.00000 0.00010 -0.00011 -0.00001 -3.10098 D64 0.09201 -0.00000 0.00001 -0.00012 -0.00010 0.09191 D65 0.09459 -0.00000 0.00002 -0.00007 -0.00005 0.09454 D66 -2.99563 -0.00000 -0.00006 -0.00008 -0.00014 -2.99577 D67 -0.04109 0.00000 0.00008 -0.00005 0.00004 -0.04105 D68 3.04653 0.00000 0.00017 -0.00004 0.00013 3.04666 D69 3.04293 0.00000 -0.00011 0.00007 -0.00004 3.04290 D70 -0.04726 0.00000 -0.00022 0.00017 -0.00005 -0.04731 D71 0.09022 -0.00000 -0.00064 0.00010 -0.00053 0.08969 D72 -3.11031 0.00000 -0.00046 0.00015 -0.00031 -3.11062 D73 -3.06590 -0.00000 -0.00044 0.00006 -0.00038 -3.06628 D74 0.01676 -0.00000 -0.00026 0.00010 -0.00016 0.01660 D75 0.00369 -0.00000 -0.00012 -0.00001 -0.00012 0.00356 D76 3.13429 -0.00000 -0.00001 0.00001 -0.00000 3.13429 D77 -3.12968 -0.00000 -0.00010 -0.00006 -0.00016 -3.12984 D78 0.00093 -0.00000 0.00000 -0.00004 -0.00004 0.00089 D79 -3.07250 -0.00001 -0.00101 -0.00049 -0.00150 -3.07400 D80 0.06974 -0.00001 -0.00100 -0.00047 -0.00147 0.06827 D81 0.08068 -0.00001 -0.00112 -0.00051 -0.00163 0.07905 D82 -3.06026 -0.00001 -0.00111 -0.00049 -0.00160 -3.06186 D83 -3.13837 -0.00000 -0.00000 -0.00001 -0.00001 -3.13838 D84 0.00903 -0.00000 -0.00009 -0.00004 -0.00013 0.00890 D85 0.00258 -0.00000 -0.00002 -0.00003 -0.00004 0.00254 D86 -3.13321 -0.00000 -0.00010 -0.00006 -0.00016 -3.13337 D87 3.13859 0.00000 0.00000 0.00000 0.00001 3.13859 D88 -0.00152 0.00000 0.00000 -0.00001 -0.00000 -0.00153 D89 -0.00237 0.00000 0.00001 0.00002 0.00004 -0.00233 D90 3.14070 0.00000 0.00002 0.00001 0.00003 3.14073 D91 -0.00090 0.00000 0.00001 0.00001 0.00002 -0.00088 D92 -3.14072 -0.00000 -0.00002 0.00000 -0.00002 -3.14074 D93 3.13501 0.00000 0.00010 0.00004 0.00014 3.13514 D94 -0.00481 0.00000 0.00006 0.00003 0.00010 -0.00472 D95 -0.00102 0.00000 -0.00001 0.00001 0.00001 -0.00101 D96 3.14116 -0.00000 -0.00003 0.00002 -0.00001 3.14115 D97 3.13881 0.00000 0.00003 0.00002 0.00005 3.13885 D98 -0.00220 0.00000 0.00000 0.00002 0.00003 -0.00217 D99 0.00122 -0.00000 0.00001 -0.00002 -0.00001 0.00121 D100 -3.14124 -0.00000 0.00001 -0.00001 0.00000 -3.14124 D101 -3.14095 -0.00000 0.00003 -0.00002 0.00001 -3.14095 D102 -0.00023 0.00000 0.00003 -0.00001 0.00002 -0.00021 D103 0.00049 -0.00000 -0.00001 -0.00000 -0.00001 0.00048 D104 3.14058 0.00000 -0.00001 0.00001 0.00000 3.14058 D105 -3.14023 -0.00000 -0.00002 -0.00001 -0.00003 -3.14026 D106 -0.00014 -0.00000 -0.00002 0.00000 -0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.006112 0.000006 NO RMS Displacement 0.001157 0.000004 NO Predicted change in Energy=-6.693839D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230513 5.339280 7.761752 2 9 0 -0.205292 7.364050 1.439231 3 9 0 3.017147 10.099601 4.844718 4 8 0 2.771692 5.895522 5.090557 5 1 0 1.827402 5.707922 5.026260 6 7 0 4.863042 6.231705 1.515808 7 7 0 4.815753 8.235721 2.555490 8 7 0 4.708372 7.230261 3.452030 9 7 0 1.910675 7.712651 8.767029 10 7 0 -0.146464 9.180028 15.916964 11 6 0 4.909751 7.584474 1.414653 12 6 0 4.726376 6.047642 2.813052 13 6 0 4.453731 7.509010 4.840440 14 6 0 2.961629 7.288402 5.176015 15 6 0 2.068451 8.055870 4.155869 16 6 0 1.279496 7.346631 3.251248 17 6 0 0.550534 8.055642 2.314064 18 6 0 0.530097 9.448172 2.293599 19 6 0 1.346735 10.143508 3.163779 20 6 0 2.111402 9.441604 4.049008 21 6 0 2.609146 7.816410 6.502925 22 6 0 2.242076 7.100936 7.622965 23 6 0 1.783262 5.499383 9.374307 24 6 0 1.658482 6.842840 9.748543 25 6 0 1.274158 7.322597 11.081438 26 6 0 1.082054 6.440777 12.147985 27 6 0 0.716504 6.914443 13.394051 28 6 0 0.538894 8.286926 13.587820 29 6 0 0.730908 9.177737 12.527531 30 6 0 1.095926 8.693979 11.286178 31 6 0 0.160729 8.780019 14.873552 32 1 0 5.022714 8.102773 0.477070 33 1 0 4.640884 5.108297 3.330734 34 1 0 1.262168 6.268077 3.217486 35 1 0 -0.168091 9.938562 1.622394 36 1 0 2.623675 8.890131 6.624311 37 1 0 1.621884 4.626093 9.984160 38 1 0 1.221058 5.377521 12.016960 39 1 0 0.569677 6.229956 14.216258 40 1 0 0.592802 10.237683 12.682135 41 1 0 1.246144 9.372125 10.459558 42 1 0 4.734988 8.538701 5.025237 43 1 0 5.043918 6.842341 5.465837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071571 0.000000 3 F 5.638132 5.428139 0.000000 4 O 2.781647 4.934693 4.218408 0.000000 5 H 2.789500 4.443127 4.553602 0.964889 0.000000 6 N 6.836552 5.193850 5.426747 4.155189 4.670410 7 N 6.494459 5.216966 3.456819 4.010148 4.628684 8 N 5.318768 5.311624 3.610116 2.866536 3.618798 9 N 2.597262 7.635147 4.722958 4.190436 4.244906 10 N 9.322492 14.591299 11.551999 11.683951 11.599961 11 C 7.246025 5.119849 4.655444 4.575602 5.105490 12 C 5.587552 5.285987 4.844327 3.005156 3.663024 13 C 4.264328 5.770245 2.962254 2.344176 3.189992 14 C 3.319585 4.898843 2.831197 1.408366 1.951106 15 C 4.517578 3.609521 2.356135 2.456684 2.515659 16 C 5.027777 2.342713 3.624558 2.777666 2.477143 17 C 6.314924 1.347184 4.082420 4.160359 3.807649 18 C 7.048057 2.369452 3.621876 5.046687 4.810395 19 C 6.708429 3.620530 2.370182 4.877332 4.834697 20 C 5.534231 4.061309 1.373495 3.754399 3.869891 21 C 2.804315 5.810911 2.851153 2.389774 2.690239 22 C 1.767152 6.655630 4.160694 2.854226 2.975789 23 C 1.681072 8.390278 6.572796 4.414118 4.353269 24 C 2.556413 8.531705 6.041520 4.881955 4.859684 25 C 3.983526 9.755135 7.046023 6.337965 6.291140 26 C 4.665972 10.825300 8.394599 7.277326 7.198027 27 C 6.041204 11.998732 9.409000 8.614522 8.526999 28 C 6.744869 12.206299 9.266572 9.105365 9.033927 29 C 6.300414 11.274588 8.068602 8.381307 8.337325 30 C 4.996286 10.021190 6.867260 7.001805 6.974107 31 C 8.167031 13.513694 10.510849 10.528269 10.449151 32 H 8.276465 5.366890 5.204419 5.587784 6.053136 33 H 5.049472 5.670240 5.462763 2.685252 3.339167 34 H 4.738218 2.552800 4.517566 2.434308 1.976088 35 H 8.037314 2.581288 4.533767 6.084132 5.785033 36 H 3.749252 6.100576 2.187370 3.367787 3.648872 37 H 2.412087 9.157008 7.636747 5.184675 5.078717 38 H 4.373472 10.856755 8.772971 7.116730 7.024721 39 H 6.724011 12.850649 10.430245 9.393568 9.290342 40 H 7.133486 11.631750 8.204975 9.012989 8.980835 41 H 4.950856 9.354429 5.932293 6.575731 6.579132 42 H 4.898694 6.216560 2.328084 3.293205 4.058000 43 H 3.930097 6.636259 3.886300 2.490042 3.438910 6 7 8 9 10 6 N 0.000000 7 N 2.258153 0.000000 8 N 2.184031 1.351394 0.000000 9 N 7.968054 6.877231 6.025698 0.000000 10 N 15.530005 14.284408 13.518344 7.583310 0.000000 11 C 1.357350 1.316992 2.077722 7.941557 15.441119 12 C 1.317345 2.204998 1.344323 6.793400 14.327210 13 C 3.584999 2.424905 1.438828 4.682597 12.109645 14 C 4.257827 3.346990 2.454917 3.765618 11.340480 15 C 4.255260 3.184530 2.854156 4.626607 12.020522 16 C 4.134804 3.712098 3.436720 5.563830 12.876921 17 C 4.749915 4.275841 4.389060 6.603665 13.667075 18 C 5.452066 4.461555 4.870223 6.842757 13.642790 19 C 5.512026 4.005466 4.457657 6.133801 12.876400 20 C 4.928699 3.316364 3.462756 5.028846 12.083657 21 C 5.697602 4.541716 3.749438 2.371665 9.903382 22 C 6.702416 5.795762 4.847271 1.338994 8.877960 23 C 8.472151 7.948574 6.828293 2.298603 7.750958 24 C 8.855541 7.978001 7.006997 1.335494 6.838837 25 C 10.274795 9.277310 8.367211 2.431827 5.371269 26 C 11.286398 10.448842 9.454793 3.706095 4.818501 27 C 12.599704 11.662934 10.718140 4.844843 3.498955 28 C 12.986749 11.832433 11.010692 5.044958 2.586940 29 C 12.124837 10.817346 10.098396 4.204724 3.501149 30 C 10.757048 9.501160 8.750207 2.823638 4.819124 31 C 14.388710 13.179536 12.390883 6.441367 1.158915 32 H 2.146013 2.092926 3.116164 8.863431 16.317819 33 H 2.146009 3.226819 2.126499 6.617402 14.068081 34 H 3.982878 4.115559 3.585684 5.771030 13.104978 35 H 6.250156 5.348742 5.870465 7.766709 14.314698 36 H 6.178899 4.667844 4.143006 2.546776 9.701088 37 H 9.208478 8.855245 7.679637 3.330413 7.685281 38 H 11.147549 10.517155 9.431438 4.060844 5.615978 39 H 13.406506 12.570830 11.575751 5.804374 3.479682 40 H 12.608317 11.153031 10.544067 4.841552 3.482710 41 H 10.145681 8.746875 8.104324 2.461729 5.635560 42 H 4.201752 2.489573 2.046389 4.760264 11.952807 43 H 4.001040 3.234762 2.078098 4.633845 11.900878 11 12 13 14 15 11 C 0.000000 12 C 2.085906 0.000000 13 C 3.456829 2.514008 0.000000 14 C 4.246255 3.199596 1.545201 0.000000 15 C 3.976112 3.591755 2.541113 1.558034 0.000000 16 C 4.075340 3.709497 3.553543 2.556891 1.394205 17 C 4.475904 4.660334 4.681488 3.820052 2.386696 18 C 4.840174 5.426066 5.063758 4.345719 2.788025 19 C 4.722624 5.321758 4.405133 3.848195 2.421435 20 C 4.268433 4.459222 3.138119 2.574744 1.390512 21 C 5.589016 4.607209 2.502169 1.470962 2.420406 22 C 6.774470 5.515110 3.577763 2.557433 3.600388 23 C 8.802196 7.211975 5.632581 4.713258 5.817994 24 C 8.976330 7.625310 5.687414 4.775430 5.737379 25 C 10.331160 9.050389 7.006747 6.141885 7.009429 26 C 11.452674 10.028790 8.118470 7.270464 8.213125 27 C 12.709769 11.348478 9.353322 8.527400 9.406094 28 C 12.953140 11.774763 9.614976 8.810515 9.557962 29 C 11.979035 10.960491 8.702611 7.911416 8.551744 30 C 10.640643 9.590471 7.363868 6.541452 7.224562 31 C 14.322169 13.182060 10.986750 10.203539 10.910203 32 H 1.077245 3.125411 4.440191 5.195321 4.718415 33 H 3.142469 1.075952 2.842123 3.313279 3.998306 34 H 4.276444 3.494695 3.789455 2.786586 2.174133 35 H 5.600836 6.364961 6.133497 5.426483 3.868481 36 H 5.837073 5.198730 2.904961 2.185706 2.664108 37 H 9.643576 7.942510 6.541287 5.656949 6.777298 38 H 11.440543 9.871587 8.154499 7.312974 8.347956 39 H 13.584994 12.138554 10.228774 9.411044 10.334007 40 H 12.354421 11.490939 9.156670 8.405441 8.923848 41 H 9.921090 9.035113 6.733075 5.933011 6.491934 42 H 3.738638 3.331549 1.083291 2.175037 2.845936 43 H 4.120784 2.787409 1.088067 2.149161 3.470169 16 17 18 19 20 16 C 0.000000 17 C 1.382895 0.000000 18 C 2.427996 1.392830 0.000000 19 C 2.799052 2.390635 1.381160 0.000000 20 C 2.391108 2.714264 2.362631 1.364190 0.000000 21 C 3.544301 4.673508 4.970263 4.261334 2.985082 22 C 4.483173 5.653071 6.069805 5.472040 4.274221 23 C 6.415448 7.609278 8.203645 7.767182 6.633822 24 C 6.527809 7.613798 7.977293 7.372294 6.280399 25 C 7.830230 8.827675 9.071814 8.405483 7.392310 26 C 8.944915 9.979795 10.317849 9.720918 8.698158 27 C 10.167605 11.139838 11.387474 10.746279 9.780701 28 C 10.405642 11.276135 11.353766 10.618858 9.736273 29 C 9.471185 10.276505 10.239474 9.433547 8.594228 30 C 8.149181 9.011313 9.041872 8.254539 7.346208 31 C 11.763682 12.586398 12.603099 11.848397 11.018783 32 H 4.720116 4.834994 5.029262 4.989572 4.798640 33 H 4.039231 5.143095 6.067020 6.019356 5.068703 34 H 1.079221 2.125556 3.391533 3.876726 3.388790 35 H 3.386264 2.130778 1.085572 2.170845 3.366231 36 H 3.945474 4.855153 4.842473 3.895743 2.683045 37 H 7.269846 8.469945 9.142711 8.776969 7.658643 38 H 8.984349 10.088019 10.563682 10.055309 8.988756 39 H 11.044558 12.041417 12.349424 11.750617 10.773327 40 H 9.887940 10.595281 10.418682 9.548633 8.801748 41 H 7.487555 8.280464 8.197646 7.337135 6.469054 42 H 4.063065 5.009338 5.096086 4.185773 2.941337 43 H 4.396542 5.621056 6.101477 5.465010 4.166920 21 22 23 24 25 21 C 0.000000 22 C 1.378815 0.000000 23 C 3.780944 2.417165 0.000000 24 C 3.519324 2.219297 1.400178 0.000000 25 C 4.794666 3.598199 2.549037 1.467815 0.000000 26 C 6.007585 4.717762 3.011844 2.500249 1.397152 27 C 7.203003 5.972234 4.393029 3.765923 2.413658 28 C 7.396152 6.315608 5.203127 4.251930 2.784330 29 C 6.455762 5.536380 4.957878 3.746320 2.414094 30 C 5.093080 4.155788 3.785911 2.471337 1.397989 31 C 8.774434 7.728023 6.605822 5.679934 4.212355 32 H 6.497557 7.733010 9.820007 9.943124 11.274439 33 H 4.639465 5.305482 6.696547 7.286401 8.735639 34 H 3.873731 4.589348 6.226466 6.568266 7.934349 35 H 6.003013 7.061719 9.143646 8.885616 9.919520 36 H 1.080658 2.084261 4.445891 3.857956 4.913689 37 H 4.824086 3.476310 1.077311 2.229534 2.931905 38 H 6.187047 4.829061 2.704540 2.735729 2.159014 39 H 8.134603 6.857627 5.044899 4.639138 3.393708 40 H 6.936198 6.176932 5.900034 4.611572 3.394732 41 H 4.464635 3.767816 4.057634 2.659483 2.141981 42 H 2.687838 3.876850 6.071619 5.886464 7.080524 43 H 2.820013 3.545474 5.264176 5.459189 6.780613 26 27 28 29 30 26 C 0.000000 27 C 1.382268 0.000000 28 C 2.403417 1.397427 0.000000 29 C 2.785374 2.423543 1.398079 0.000000 30 C 2.412431 2.784571 2.402818 1.381382 0.000000 31 C 3.708047 2.445033 1.428025 2.446855 3.708268 32 H 12.429855 13.667625 13.857501 12.837008 11.515468 33 H 9.601286 10.951405 11.495122 10.790243 9.418754 34 H 8.933985 10.211660 10.589745 9.768587 8.427124 35 H 11.161785 12.186046 12.099552 10.968550 9.825246 36 H 6.235937 7.305479 7.293876 6.205908 4.909735 37 H 2.875176 4.205189 5.249851 5.289616 4.303438 38 H 1.080279 2.124402 3.376031 3.865562 3.398322 39 H 2.141198 1.079864 2.151048 3.401059 3.864417 40 H 3.865383 3.400890 2.151425 1.080029 2.141227 41 H 3.386815 3.864190 3.385836 2.140039 1.079698 42 H 8.275189 9.424620 9.538785 8.527921 7.243360 43 H 7.778735 9.032623 9.399397 8.597886 7.272659 31 32 33 34 35 31 C 0.000000 32 H 15.210400 0.000000 33 H 12.914720 4.154044 0.000000 34 H 11.974427 5.001769 3.574022 0.000000 35 H 13.305772 5.623730 7.026815 4.249991 0.000000 36 H 8.609774 6.645592 5.405465 4.509470 5.823430 37 H 6.579987 10.678844 7.322224 6.972330 10.067049 38 H 4.567429 12.451853 9.339069 8.844519 11.435901 39 H 2.664975 14.563732 11.675936 11.020616 13.149277 40 H 2.667168 13.158479 11.408167 10.285203 11.089919 41 H 4.583891 10.748200 8.973551 7.879275 8.967519 42 H 10.861464 4.578062 3.827254 4.525945 6.130183 43 H 10.775214 5.145575 2.779930 4.436946 7.177999 36 37 38 39 40 36 H 0.000000 37 H 5.520343 0.000000 38 H 6.586837 2.203992 0.000000 39 H 8.302596 4.646523 2.447010 0.000000 40 H 6.529745 6.310945 4.945537 4.291381 0.000000 41 H 4.103539 4.784559 4.287538 4.944049 2.473033 42 H 2.671738 7.042076 8.439487 10.351569 8.869742 43 H 3.375363 6.085829 7.725099 9.847015 9.133221 41 42 43 41 H 0.000000 42 H 6.511411 0.000000 43 H 6.764624 1.779664 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354790 0.0584687 0.0556839 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4754226469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4402216800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000799 -0.000486 0.000185 Rot= 1.000000 0.000008 -0.000004 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2383 1972. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2143 1810. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284582 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010132 0.000006792 -0.000008285 2 9 -0.000010072 0.000002656 -0.000000392 3 9 -0.000005432 0.000004748 0.000007136 4 8 0.000016437 0.000046722 -0.000030773 5 1 -0.000018513 -0.000002914 0.000008820 6 7 -0.000014932 0.000005948 0.000003935 7 7 -0.000013966 0.000007431 0.000002005 8 7 0.000001633 0.000013642 0.000009817 9 7 -0.000009546 -0.000004554 0.000011011 10 7 0.000006204 -0.000003463 -0.000004886 11 6 0.000014583 -0.000017937 0.000003185 12 6 0.000002601 -0.000004648 -0.000013715 13 6 0.000017851 0.000002100 -0.000008226 14 6 -0.000004769 -0.000061166 0.000018484 15 6 -0.000010219 0.000031978 -0.000021994 16 6 -0.000006071 -0.000017885 0.000005028 17 6 0.000017034 0.000012233 0.000015321 18 6 -0.000007701 -0.000007845 -0.000006244 19 6 -0.000004817 0.000004279 -0.000010495 20 6 0.000007597 -0.000019694 0.000013088 21 6 0.000004011 0.000018904 -0.000004918 22 6 -0.000002597 -0.000005513 -0.000006948 23 6 -0.000006688 -0.000006183 0.000025949 24 6 0.000005103 0.000004280 -0.000015039 25 6 0.000004261 -0.000004618 -0.000000600 26 6 -0.000006553 0.000006224 0.000009116 27 6 0.000005854 -0.000003484 -0.000010594 28 6 0.000001967 0.000002746 0.000002294 29 6 0.000003733 -0.000010632 -0.000001132 30 6 0.000006178 0.000005389 0.000005187 31 6 -0.000000642 0.000003655 0.000008643 32 1 -0.000002536 0.000001092 -0.000000656 33 1 -0.000002123 -0.000002748 -0.000004098 34 1 -0.000000911 0.000000769 -0.000001693 35 1 0.000002929 0.000005587 0.000001652 36 1 0.000003195 -0.000000654 -0.000001773 37 1 0.000002374 -0.000000077 -0.000001571 38 1 -0.000001881 -0.000001642 -0.000000557 39 1 0.000001283 -0.000001131 0.000003322 40 1 0.000002677 0.000002071 0.000002627 41 1 0.000002338 -0.000001229 -0.000000613 42 1 -0.000008130 -0.000004262 -0.000002359 43 1 -0.000001875 -0.000006969 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061166 RMS 0.000011387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041558 RMS 0.000006121 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -6.58D-08 DEPred=-6.69D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.62D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00510 0.00902 0.01207 0.01227 Eigenvalues --- 0.01250 0.01480 0.01629 0.01733 0.01834 Eigenvalues --- 0.01849 0.01885 0.02072 0.02118 0.02122 Eigenvalues --- 0.02142 0.02169 0.02182 0.02189 0.02197 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02263 Eigenvalues --- 0.02277 0.02298 0.02347 0.02365 0.02457 Eigenvalues --- 0.02518 0.02539 0.02557 0.03063 0.03928 Eigenvalues --- 0.05335 0.05537 0.05608 0.06861 0.07640 Eigenvalues --- 0.07999 0.08273 0.09251 0.11887 0.12739 Eigenvalues --- 0.15785 0.15929 0.15996 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16046 0.16072 0.16107 Eigenvalues --- 0.16215 0.17036 0.20850 0.21924 0.22053 Eigenvalues --- 0.22992 0.23323 0.23566 0.23604 0.23756 Eigenvalues --- 0.23909 0.24150 0.24819 0.24965 0.25009 Eigenvalues --- 0.25060 0.25206 0.25780 0.25851 0.26222 Eigenvalues --- 0.27419 0.28203 0.31611 0.33483 0.34885 Eigenvalues --- 0.35139 0.35440 0.35454 0.35763 0.35800 Eigenvalues --- 0.35877 0.35913 0.35959 0.36009 0.36139 Eigenvalues --- 0.36316 0.36396 0.36870 0.38165 0.39202 Eigenvalues --- 0.40833 0.41320 0.42190 0.42921 0.43027 Eigenvalues --- 0.44267 0.44930 0.45734 0.46120 0.46341 Eigenvalues --- 0.47107 0.47260 0.47328 0.47609 0.49061 Eigenvalues --- 0.49472 0.51059 0.52307 0.52520 0.52959 Eigenvalues --- 0.54217 0.54520 0.54734 0.56147 0.57040 Eigenvalues --- 0.61003 0.69678 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14186886D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63451 -0.14953 -0.47817 -0.00681 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105434 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33943 -0.00000 -0.00005 -0.00001 -0.00006 3.33938 R2 3.17676 0.00002 -0.00004 0.00003 -0.00000 3.17676 R3 2.54581 0.00000 0.00002 0.00001 0.00003 2.54584 R4 2.59553 0.00000 -0.00002 0.00000 -0.00002 2.59551 R5 1.82338 0.00002 -0.00000 0.00002 0.00002 1.82339 R6 2.66143 -0.00004 0.00006 -0.00009 -0.00003 2.66140 R7 2.56502 -0.00001 0.00001 -0.00002 -0.00001 2.56502 R8 2.48942 -0.00001 0.00002 0.00000 0.00002 2.48944 R9 2.55376 -0.00000 0.00001 0.00000 0.00001 2.55378 R10 2.48875 0.00000 -0.00001 0.00001 0.00000 2.48876 R11 2.54040 0.00001 -0.00000 0.00000 0.00000 2.54040 R12 2.71899 -0.00001 0.00001 -0.00001 -0.00000 2.71899 R13 2.53033 0.00001 0.00003 0.00000 0.00004 2.53037 R14 2.52372 -0.00000 -0.00001 0.00000 -0.00001 2.52371 R15 2.19003 -0.00001 -0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03325 0.00000 -0.00000 0.00000 0.00000 2.03326 R18 2.92001 0.00001 0.00010 0.00001 0.00010 2.92011 R19 2.04712 -0.00001 0.00002 -0.00002 0.00000 2.04713 R20 2.05615 0.00000 -0.00000 0.00001 0.00001 2.05615 R21 2.94426 0.00001 -0.00009 0.00006 -0.00003 2.94423 R22 2.77971 0.00001 -0.00004 0.00002 -0.00002 2.77969 R23 2.63467 0.00000 -0.00000 -0.00000 -0.00001 2.63466 R24 2.62769 -0.00001 -0.00003 -0.00001 -0.00004 2.62765 R25 2.61329 -0.00000 0.00002 -0.00001 0.00001 2.61330 R26 2.03943 0.00000 0.00000 -0.00000 0.00000 2.03944 R27 2.63207 -0.00001 -0.00003 -0.00000 -0.00003 2.63204 R28 2.61001 -0.00000 0.00001 -0.00000 0.00001 2.61003 R29 2.05143 -0.00000 0.00000 -0.00000 0.00000 2.05143 R30 2.57795 0.00001 0.00001 0.00001 0.00002 2.57797 R31 2.60558 0.00001 -0.00004 0.00003 -0.00001 2.60557 R32 2.04215 -0.00000 0.00001 -0.00001 0.00000 2.04215 R33 2.64595 -0.00000 0.00005 -0.00001 0.00004 2.64599 R34 2.03582 -0.00000 0.00000 -0.00000 0.00000 2.03582 R35 2.77377 0.00001 -0.00000 0.00001 0.00001 2.77378 R36 2.64023 0.00000 0.00000 0.00001 0.00001 2.64024 R37 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R38 2.61211 -0.00001 0.00000 -0.00001 -0.00001 2.61210 R39 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R40 2.64075 0.00000 -0.00001 0.00000 -0.00001 2.64075 R41 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R42 2.64199 -0.00000 -0.00000 -0.00000 -0.00001 2.64198 R43 2.69858 0.00000 0.00001 0.00000 0.00001 2.69859 R44 2.61043 -0.00000 0.00000 -0.00000 0.00000 2.61044 R45 2.04096 0.00000 -0.00000 0.00000 0.00000 2.04096 R46 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 A1 1.55293 0.00001 -0.00000 0.00003 0.00002 1.55295 A2 1.90532 -0.00000 -0.00003 0.00001 -0.00002 1.90530 A3 1.78873 0.00000 -0.00001 0.00002 0.00001 1.78874 A4 1.78487 -0.00001 0.00001 0.00002 0.00003 1.78490 A5 1.91572 -0.00000 -0.00001 -0.00002 -0.00003 1.91569 A6 2.10609 -0.00000 0.00001 0.00002 0.00003 2.10612 A7 2.25423 0.00000 -0.00004 0.00000 -0.00004 2.25419 A8 1.95751 0.00001 -0.00001 0.00002 0.00001 1.95752 A9 2.01066 0.00001 -0.00000 -0.00002 -0.00002 2.01063 A10 2.15075 -0.00000 -0.00001 0.00002 0.00000 2.15075 A11 2.12176 -0.00000 0.00002 0.00001 0.00002 2.12178 A12 1.92467 0.00000 0.00001 0.00000 0.00001 1.92468 A13 2.21934 -0.00000 -0.00000 -0.00001 -0.00001 2.21933 A14 2.13917 0.00000 -0.00000 0.00001 0.00000 2.13918 A15 1.93136 0.00001 0.00002 0.00001 0.00004 1.93139 A16 1.87844 -0.00000 0.00002 -0.00001 0.00001 1.87845 A17 1.91765 0.00000 -0.00002 0.00002 -0.00000 1.91765 A18 1.92769 -0.00001 -0.00002 -0.00002 -0.00004 1.92766 A19 1.88754 -0.00000 -0.00000 -0.00003 -0.00003 1.88751 A20 1.92145 0.00000 -0.00000 0.00003 0.00002 1.92148 A21 1.83201 -0.00000 0.00004 -0.00001 0.00003 1.83204 A22 1.94994 -0.00001 0.00010 -0.00012 -0.00002 1.94992 A23 1.95781 0.00002 -0.00010 0.00013 0.00003 1.95784 A24 1.91883 0.00001 -0.00013 0.00004 -0.00010 1.91873 A25 1.95633 -0.00001 -0.00023 0.00002 -0.00020 1.95612 A26 1.85090 -0.00000 0.00031 -0.00006 0.00025 1.85115 A27 2.09285 -0.00002 0.00007 -0.00010 -0.00003 2.09282 A28 2.12176 0.00001 -0.00007 0.00007 -0.00000 2.12175 A29 2.06527 0.00001 -0.00000 0.00004 0.00003 2.06531 A30 2.06826 -0.00001 0.00001 -0.00003 -0.00002 2.06824 A31 2.13859 0.00001 0.00001 0.00000 0.00001 2.13860 A32 2.07455 0.00000 -0.00001 0.00003 0.00001 2.07457 A33 2.06306 0.00000 -0.00002 0.00000 -0.00002 2.06304 A34 2.08918 -0.00001 0.00002 -0.00002 -0.00001 2.08917 A35 2.12973 0.00001 0.00000 0.00002 0.00003 2.12975 A36 2.07762 -0.00000 -0.00003 0.00001 -0.00002 2.07760 A37 2.06027 0.00001 0.00003 0.00001 0.00004 2.06031 A38 2.14409 -0.00000 0.00001 -0.00002 -0.00001 2.14408 A39 2.07285 -0.00000 0.00004 -0.00001 0.00003 2.07287 A40 2.04123 0.00001 -0.00002 0.00004 0.00002 2.04125 A41 2.09333 -0.00000 0.00004 -0.00002 0.00001 2.09335 A42 2.14755 -0.00001 -0.00002 -0.00001 -0.00003 2.14752 A43 2.22724 0.00002 -0.00006 0.00005 -0.00001 2.22723 A44 2.04289 -0.00001 0.00008 -0.00004 0.00004 2.04293 A45 2.01297 -0.00001 -0.00002 -0.00001 -0.00003 2.01295 A46 1.96785 -0.00001 0.00002 -0.00003 -0.00001 1.96784 A47 2.19300 0.00001 0.00002 0.00001 0.00004 2.19304 A48 2.12104 -0.00000 -0.00003 0.00001 -0.00003 2.12101 A49 1.95139 -0.00001 0.00002 -0.00003 -0.00001 1.95138 A50 2.10095 0.00000 -0.00004 0.00001 -0.00003 2.10092 A51 2.23081 0.00001 0.00003 0.00002 0.00005 2.23086 A52 1.99507 0.00000 -0.00002 0.00001 -0.00001 1.99505 A53 2.09897 -0.00000 -0.00001 -0.00000 -0.00001 2.09895 A54 2.18910 0.00000 0.00004 -0.00001 0.00003 2.18913 A55 2.12106 0.00001 -0.00000 0.00002 0.00001 2.12107 A56 2.07945 -0.00000 0.00001 -0.00001 0.00000 2.07945 A57 2.08267 -0.00000 -0.00000 -0.00001 -0.00001 2.08266 A58 2.10393 0.00000 0.00000 0.00001 0.00001 2.10394 A59 2.10706 -0.00000 0.00002 -0.00001 0.00001 2.10707 A60 2.07218 -0.00000 -0.00002 -0.00000 -0.00002 2.07216 A61 2.08882 0.00000 -0.00000 0.00000 -0.00000 2.08882 A62 2.10032 0.00000 -0.00001 0.00001 -0.00000 2.10032 A63 2.09404 -0.00000 0.00001 -0.00001 0.00000 2.09404 A64 2.09807 -0.00000 0.00001 -0.00001 -0.00000 2.09807 A65 2.09167 0.00000 -0.00000 0.00001 0.00001 2.09167 A66 2.09345 0.00000 -0.00001 0.00000 -0.00000 2.09344 A67 2.08825 0.00000 -0.00001 0.00001 0.00000 2.08825 A68 2.09347 -0.00000 0.00001 -0.00001 -0.00000 2.09347 A69 2.10147 -0.00000 -0.00000 -0.00000 -0.00000 2.10147 A70 2.10462 -0.00000 0.00000 -0.00000 0.00000 2.10462 A71 2.07861 -0.00000 0.00001 -0.00001 0.00001 2.07862 A72 2.09995 0.00000 -0.00002 0.00001 -0.00001 2.09994 A73 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A74 3.14127 0.00000 0.00073 -0.00046 0.00027 3.14153 D1 -0.00510 0.00000 -0.00023 0.00024 0.00001 -0.00509 D2 3.08223 0.00000 -0.00000 0.00009 0.00009 3.08232 D3 0.00087 -0.00000 0.00023 -0.00023 0.00001 0.00087 D4 3.13496 0.00000 0.00019 -0.00005 0.00014 3.13510 D5 -2.84815 -0.00001 0.00020 -0.00032 -0.00012 -2.84827 D6 -0.76925 -0.00000 0.00011 -0.00034 -0.00023 -0.76949 D7 1.30647 -0.00000 0.00051 -0.00042 0.00009 1.30656 D8 0.00358 -0.00001 0.00024 -0.00032 -0.00008 0.00350 D9 3.13739 0.00000 -0.00002 0.00002 0.00000 3.13739 D10 -0.01184 0.00000 -0.00017 0.00019 0.00002 -0.01183 D11 3.13274 0.00000 -0.00002 0.00008 0.00006 3.13280 D12 -0.01304 -0.00000 0.00008 -0.00017 -0.00009 -0.01313 D13 -3.03775 -0.00000 0.00040 -0.00018 0.00023 -3.03752 D14 0.00585 0.00001 -0.00020 0.00031 0.00011 0.00596 D15 -3.12810 -0.00000 0.00005 -0.00002 0.00003 -3.12807 D16 0.01649 -0.00000 0.00006 -0.00001 0.00005 0.01653 D17 -3.12794 0.00000 -0.00008 0.00009 0.00001 -3.12793 D18 3.02835 -0.00000 -0.00029 -0.00001 -0.00030 3.02805 D19 -0.11608 0.00000 -0.00043 0.00009 -0.00034 -0.11642 D20 1.75456 -0.00000 -0.00031 0.00006 -0.00025 1.75432 D21 -0.35324 0.00000 -0.00032 0.00008 -0.00023 -0.35347 D22 -2.44545 -0.00000 -0.00032 0.00005 -0.00027 -2.44572 D23 -1.24501 -0.00000 0.00008 0.00006 0.00014 -1.24487 D24 2.93038 0.00000 0.00007 0.00008 0.00015 2.93053 D25 0.83816 -0.00000 0.00007 0.00004 0.00012 0.83828 D26 0.00807 -0.00000 0.00016 -0.00019 -0.00003 0.00804 D27 -3.08180 -0.00000 -0.00006 -0.00005 -0.00011 -3.08191 D28 -0.00752 0.00000 0.00002 0.00001 0.00003 -0.00749 D29 -3.13887 0.00000 -0.00011 0.00007 -0.00005 -3.13891 D30 1.21203 -0.00001 0.00000 0.00006 0.00006 1.21209 D31 -0.88762 0.00000 -0.00006 0.00019 0.00012 -0.88750 D32 -2.94162 0.00001 -0.00023 0.00023 0.00000 -2.94162 D33 -2.99289 -0.00001 0.00003 0.00005 0.00008 -2.99281 D34 1.19065 0.00000 -0.00004 0.00018 0.00014 1.19079 D35 -0.86336 0.00001 -0.00020 0.00022 0.00002 -0.86334 D36 -0.88920 -0.00001 0.00001 0.00005 0.00006 -0.88914 D37 -2.98885 0.00000 -0.00005 0.00018 0.00013 -2.98872 D38 1.24033 0.00001 -0.00021 0.00022 0.00001 1.24034 D39 -0.06816 0.00000 -0.00020 0.00011 -0.00010 -0.06826 D40 -3.12104 0.00000 -0.00011 0.00002 -0.00009 -3.12113 D41 1.95854 0.00000 -0.00018 0.00005 -0.00014 1.95840 D42 -1.09434 -0.00000 -0.00009 -0.00004 -0.00013 -1.09447 D43 -2.20627 -0.00001 -0.00034 0.00006 -0.00028 -2.20656 D44 1.02404 -0.00001 -0.00025 -0.00003 -0.00028 1.02376 D45 0.09666 0.00001 0.00022 0.00012 0.00034 0.09700 D46 -3.03034 0.00001 0.00006 0.00013 0.00019 -3.03015 D47 -1.95932 0.00000 0.00040 0.00002 0.00042 -1.95890 D48 1.19685 0.00000 0.00024 0.00004 0.00027 1.19713 D49 2.22977 -0.00000 0.00049 0.00000 0.00049 2.23026 D50 -0.89724 -0.00000 0.00033 0.00002 0.00035 -0.89689 D51 -3.08481 0.00000 -0.00002 0.00003 0.00002 -3.08480 D52 -0.00810 -0.00000 0.00008 0.00001 0.00009 -0.00801 D53 -0.02909 0.00000 -0.00011 0.00012 0.00001 -0.02908 D54 3.04762 0.00000 -0.00001 0.00009 0.00008 3.04770 D55 0.04577 -0.00001 0.00002 -0.00016 -0.00014 0.04563 D56 3.13741 -0.00000 0.00001 -0.00007 -0.00006 3.13735 D57 -3.00846 -0.00001 0.00011 -0.00024 -0.00013 -3.00859 D58 0.08318 -0.00000 0.00010 -0.00015 -0.00005 0.08313 D59 3.13672 0.00000 -0.00000 0.00005 0.00005 3.13677 D60 -0.05801 0.00000 0.00008 -0.00002 0.00006 -0.05795 D61 0.05758 0.00000 -0.00010 0.00008 -0.00002 0.05756 D62 -3.13715 0.00000 -0.00002 0.00001 -0.00000 -3.13716 D63 -3.10098 -0.00000 0.00005 -0.00014 -0.00009 -3.10107 D64 0.09191 -0.00000 -0.00006 -0.00008 -0.00014 0.09177 D65 0.09454 -0.00000 -0.00004 -0.00007 -0.00011 0.09443 D66 -2.99577 -0.00000 -0.00015 -0.00001 -0.00016 -2.99592 D67 -0.04105 0.00000 0.00002 0.00005 0.00007 -0.04098 D68 3.04666 0.00000 0.00014 -0.00002 0.00012 3.04678 D69 3.04290 0.00001 -0.00007 0.00016 0.00009 3.04299 D70 -0.04731 0.00000 -0.00006 0.00007 0.00001 -0.04730 D71 0.08969 0.00001 -0.00056 0.00031 -0.00025 0.08943 D72 -3.11062 0.00000 -0.00032 0.00015 -0.00017 -3.11078 D73 -3.06628 0.00001 -0.00041 0.00030 -0.00011 -3.06639 D74 0.01660 0.00000 -0.00016 0.00013 -0.00002 0.01658 D75 0.00356 0.00000 -0.00020 0.00017 -0.00003 0.00354 D76 3.13429 0.00000 -0.00006 0.00012 0.00006 3.13435 D77 -3.12984 -0.00000 -0.00015 -0.00002 -0.00017 -3.13001 D78 0.00089 -0.00000 -0.00001 -0.00008 -0.00009 0.00081 D79 -3.07400 -0.00001 -0.00138 -0.00025 -0.00163 -3.07564 D80 0.06827 -0.00001 -0.00135 -0.00024 -0.00159 0.06668 D81 0.07905 -0.00001 -0.00153 -0.00019 -0.00172 0.07733 D82 -3.06186 -0.00001 -0.00150 -0.00018 -0.00168 -3.06354 D83 -3.13838 0.00000 -0.00001 0.00001 -0.00001 -3.13838 D84 0.00890 -0.00000 -0.00012 -0.00001 -0.00013 0.00877 D85 0.00254 -0.00000 -0.00004 -0.00001 -0.00005 0.00249 D86 -3.13337 -0.00000 -0.00015 -0.00002 -0.00017 -3.13354 D87 3.13859 -0.00000 0.00001 -0.00001 -0.00000 3.13859 D88 -0.00153 -0.00000 -0.00000 -0.00001 -0.00001 -0.00154 D89 -0.00233 0.00000 0.00004 0.00000 0.00004 -0.00229 D90 3.14073 0.00000 0.00003 0.00000 0.00003 3.14076 D91 -0.00088 0.00000 0.00003 0.00000 0.00003 -0.00085 D92 -3.14074 -0.00000 -0.00002 -0.00000 -0.00002 -3.14076 D93 3.13514 0.00000 0.00013 0.00002 0.00015 3.13529 D94 -0.00472 0.00000 0.00008 0.00002 0.00010 -0.00462 D95 -0.00101 -0.00000 -0.00001 0.00001 -0.00000 -0.00101 D96 3.14115 -0.00000 -0.00005 0.00002 -0.00003 3.14112 D97 3.13885 0.00000 0.00004 0.00001 0.00005 3.13890 D98 -0.00217 0.00000 0.00000 0.00002 0.00002 -0.00215 D99 0.00121 -0.00000 0.00001 -0.00001 -0.00000 0.00121 D100 -3.14124 -0.00000 0.00001 -0.00000 0.00000 -3.14123 D101 -3.14095 0.00000 0.00004 -0.00002 0.00002 -3.14092 D102 -0.00021 0.00000 0.00004 -0.00001 0.00003 -0.00018 D103 0.00048 -0.00000 -0.00002 0.00001 -0.00001 0.00046 D104 3.14058 -0.00000 -0.00001 0.00001 -0.00000 3.14057 D105 -3.14026 -0.00000 -0.00002 -0.00000 -0.00002 -3.14028 D106 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005964 0.000006 NO RMS Displacement 0.001054 0.000004 NO Predicted change in Energy=-4.943205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230758 5.339276 7.761919 2 9 0 -0.204387 7.363192 1.437984 3 9 0 3.015867 10.099670 4.844832 4 8 0 2.771387 5.895556 5.090538 5 1 0 1.827130 5.707789 5.026122 6 7 0 4.863263 6.232264 1.516182 7 7 0 4.815464 8.236237 2.555885 8 7 0 4.708319 7.230749 3.452433 9 7 0 1.910379 7.712596 8.767102 10 7 0 -0.145642 9.180097 15.917317 11 6 0 4.909718 7.585040 1.415038 12 6 0 4.726589 6.048148 2.813427 13 6 0 4.453238 7.509384 4.840785 14 6 0 2.961045 7.288460 5.176003 15 6 0 2.068092 8.055686 4.155502 16 6 0 1.279702 7.346208 3.250585 17 6 0 0.550947 8.055018 2.313081 18 6 0 0.530206 9.447527 2.292505 19 6 0 1.346276 10.143085 3.163049 20 6 0 2.110739 9.441411 4.048654 21 6 0 2.608420 7.816437 6.502874 22 6 0 2.241802 7.100896 7.623012 23 6 0 1.783664 5.499325 9.374523 24 6 0 1.658535 6.842786 9.748700 25 6 0 1.274310 7.322554 11.081624 26 6 0 1.080684 6.440607 12.147796 27 6 0 0.715266 6.914293 13.393889 28 6 0 0.539289 8.286924 13.588070 29 6 0 0.732801 9.177861 12.528162 30 6 0 1.097682 8.694084 11.286775 31 6 0 0.161227 8.780047 14.873827 32 1 0 5.022612 8.103371 0.477462 33 1 0 4.641309 5.108770 3.331085 34 1 0 1.262619 6.267647 3.216890 35 1 0 -0.167718 9.937750 1.620903 36 1 0 2.622552 8.890170 6.624219 37 1 0 1.622751 4.625996 9.984444 38 1 0 1.218272 5.377211 12.016438 39 1 0 0.567242 6.229697 14.215794 40 1 0 0.595958 10.237926 12.683084 41 1 0 1.249041 9.372338 10.460455 42 1 0 4.734215 8.539130 5.025716 43 1 0 5.043378 6.842792 5.466314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072363 0.000000 3 F 5.638009 5.428164 0.000000 4 O 2.781727 4.934606 4.218378 0.000000 5 H 2.789857 4.443214 4.553523 0.964897 0.000000 6 N 6.836427 5.192898 5.426750 4.155157 4.670423 7 N 6.494296 5.216399 3.456908 4.010175 4.628743 8 N 5.318613 5.311330 3.610246 2.866676 3.618998 9 N 2.597245 7.636117 4.722756 4.190476 4.245128 10 N 9.322537 14.593001 11.551652 11.684023 11.600296 11 C 7.245908 5.118966 4.655483 4.575600 5.105521 12 C 5.587419 5.285424 4.844379 3.005218 3.663158 13 C 4.264014 5.770086 2.962370 2.344235 3.190068 14 C 3.319579 4.898809 2.831180 1.408352 1.951089 15 C 4.517918 3.609517 2.356124 2.456639 2.515683 16 C 5.028362 2.342718 3.624562 2.777579 2.477222 17 C 6.315604 1.347200 4.082425 4.160276 3.807718 18 C 7.048695 2.369448 3.621902 5.046620 4.810438 19 C 6.708837 3.620526 2.370192 4.877259 4.834677 20 C 5.534461 4.061330 1.373485 3.754339 3.869859 21 C 2.804309 5.811232 2.851012 2.389777 2.690279 22 C 1.767123 6.656366 4.160541 2.854248 2.975994 23 C 1.681071 8.391365 6.572640 4.414196 4.353612 24 C 2.556419 8.532836 6.041321 4.882024 4.859978 25 C 3.983544 9.756433 7.045777 6.338034 6.291437 26 C 4.665996 10.826017 8.394460 7.277393 7.198086 27 C 6.041232 11.999623 9.408813 8.614587 8.527099 28 C 6.744904 12.207822 9.266266 9.105435 9.034236 29 C 6.300451 11.276675 8.068189 8.381385 8.337839 30 C 4.996319 10.023240 6.866858 7.001886 6.974656 31 C 8.167074 13.515289 10.510524 10.528341 10.449464 32 H 8.276351 5.365816 5.204437 5.587748 6.053117 33 H 5.049374 5.669834 5.462836 2.685389 3.339398 34 H 4.738825 2.552808 4.517575 2.434213 1.976218 35 H 8.038080 2.581308 4.533779 6.084081 5.785111 36 H 3.749228 6.100842 2.187191 3.367794 3.648856 37 H 2.412064 9.158201 7.636589 5.184733 5.079075 38 H 4.373499 10.856876 8.772963 7.116806 7.024564 39 H 6.724034 12.851173 10.430119 9.393626 9.290306 40 H 7.133527 11.634300 8.204466 9.013070 8.981481 41 H 4.950904 9.357034 5.931770 6.575831 6.579899 42 H 4.898282 6.216465 2.328245 3.293232 4.058033 43 H 3.929528 6.636060 3.886425 2.490061 3.438931 6 7 8 9 10 6 N 0.000000 7 N 2.258135 0.000000 8 N 2.184044 1.351401 0.000000 9 N 7.967857 6.876986 6.025475 0.000000 10 N 15.529698 14.283953 13.517922 7.583294 0.000000 11 C 1.357348 1.316993 2.077754 7.941357 15.440756 12 C 1.317354 2.204984 1.344324 6.793207 14.326886 13 C 3.584988 2.424931 1.438827 4.682243 12.109110 14 C 4.257731 3.346964 2.454992 3.765605 11.340442 15 C 4.254863 3.184247 2.854054 4.627033 12.021031 16 C 4.134118 3.711654 3.436494 5.564527 12.877921 17 C 4.749058 4.275267 4.388768 6.604521 13.668440 18 C 5.451236 4.460945 4.869924 6.843630 13.644185 19 C 5.511432 4.004995 4.457440 6.134403 12.877286 20 C 4.928329 3.316074 3.462648 5.029185 12.084068 21 C 5.697457 4.541586 3.749373 2.371660 9.903341 22 C 6.702235 5.795560 4.847091 1.339014 8.877976 23 C 8.471992 7.948354 6.828073 2.298605 7.751029 24 C 8.855358 7.977750 7.006759 1.335488 6.838853 25 C 10.274580 9.277005 8.366923 2.431816 5.371281 26 C 11.286386 10.448810 9.454808 3.706136 4.818503 27 C 12.599642 11.662826 10.718076 4.844868 3.498960 28 C 12.986487 11.832048 11.010333 5.044945 2.586944 29 C 12.124395 10.816705 10.097764 4.204672 3.501148 30 C 10.756609 9.500525 8.749569 2.823570 4.819126 31 C 14.388434 13.179126 12.390505 6.441357 1.158913 32 H 2.146014 2.092942 3.116201 8.863229 16.317454 33 H 2.146013 3.226811 2.126501 6.617263 14.067830 34 H 3.982247 4.115214 3.585512 5.771683 13.105969 35 H 6.249189 5.348032 5.870102 7.767752 14.316493 36 H 6.178777 4.667744 4.142985 2.546727 9.700960 37 H 9.208282 8.854984 7.679363 3.330428 7.685443 38 H 11.147754 10.517408 9.431765 4.060938 5.615965 39 H 13.406563 12.570883 11.575861 5.804417 3.479690 40 H 12.607733 11.152182 10.543223 4.841479 3.482705 41 H 10.145081 8.745989 8.103417 2.461617 5.635551 42 H 4.201798 2.489661 2.046399 4.759746 11.952021 43 H 4.001091 3.234846 2.078098 4.633297 11.900100 11 12 13 14 15 11 C 0.000000 12 C 2.085921 0.000000 13 C 3.456854 2.513982 0.000000 14 C 4.246191 3.199575 1.545257 0.000000 15 C 3.975738 3.591515 2.541059 1.558019 0.000000 16 C 4.074714 3.709057 3.553406 2.556851 1.394200 17 C 4.475070 4.659814 4.681333 3.820014 2.386681 18 C 4.839311 5.425566 5.063626 4.345700 2.788023 19 C 4.721997 5.321396 4.405042 3.848161 2.421407 20 C 4.268060 4.459001 3.138074 2.574710 1.390492 21 C 5.588881 4.607114 2.502035 1.470949 2.420609 22 C 6.774298 5.514939 3.577443 2.557410 3.600753 23 C 8.802035 7.211795 5.632206 4.713258 5.818424 24 C 8.976138 7.625117 5.687033 4.775428 5.737832 25 C 10.330923 9.050161 7.006323 6.141873 7.009903 26 C 11.452656 10.028813 8.118425 7.270524 8.213417 27 C 12.709690 11.348440 9.353190 8.527437 9.406419 28 C 12.952837 11.774486 9.614498 8.810488 9.558454 29 C 11.978533 10.959996 8.701795 7.911331 8.552410 30 C 10.640150 9.589972 7.363020 6.541364 7.225254 31 C 14.321844 13.181770 10.986259 10.203510 10.910698 32 H 1.077247 3.125428 4.440225 5.195231 4.717992 33 H 3.142482 1.075952 2.842096 3.313315 3.998178 34 H 4.275924 3.494289 3.789327 2.786546 2.174136 35 H 5.599820 6.364382 6.133339 5.426475 3.868489 36 H 5.836956 5.198672 2.904930 2.185722 2.664273 37 H 9.643381 7.942279 6.540857 5.656929 6.777733 38 H 11.440758 9.871871 8.154824 7.313117 8.348097 39 H 13.585044 12.138661 10.228850 9.411116 10.334228 40 H 12.353752 11.490278 9.155611 8.405311 8.924629 41 H 9.920411 9.034412 6.731877 5.932869 6.492830 42 H 3.738727 3.331556 1.083294 2.175061 2.845909 43 H 4.120878 2.787404 1.088070 2.149189 3.470110 16 17 18 19 20 16 C 0.000000 17 C 1.382898 0.000000 18 C 2.428003 1.392815 0.000000 19 C 2.799038 2.390610 1.381166 0.000000 20 C 2.391111 2.714268 2.362664 1.364201 0.000000 21 C 3.544572 4.673808 4.970577 4.261540 2.985201 22 C 4.483742 5.653734 6.070465 5.472490 4.274485 23 C 6.416197 7.610199 8.204538 7.767768 6.634147 24 C 6.528587 7.614767 7.978261 7.372942 6.280753 25 C 7.831077 8.828765 9.072917 8.406212 7.392688 26 C 8.945395 9.980409 10.318496 9.721345 8.698387 27 C 10.168174 11.140582 11.388251 10.746784 9.780956 28 C 10.406573 11.277379 11.355037 10.619680 9.736670 29 C 9.472460 10.278216 10.241213 9.434689 8.594779 30 C 8.150476 9.013019 9.043595 8.255685 7.346780 31 C 11.764635 12.587688 12.604418 11.849242 11.019182 32 H 4.719416 4.834008 5.028205 4.988813 4.798205 33 H 4.038938 5.142740 6.066681 6.019120 5.068577 34 H 1.079223 2.125569 3.391541 3.876715 3.388794 35 H 3.386292 2.130791 1.085572 2.170843 3.366258 36 H 3.945690 4.855403 4.842758 3.895943 2.683161 37 H 7.270632 8.470936 9.143672 8.777592 7.658979 38 H 8.984481 10.088166 10.563890 10.055467 8.988871 39 H 11.044909 12.041870 12.349924 11.750943 10.773497 40 H 9.889469 10.597362 10.420806 9.550028 8.802408 41 H 7.489217 8.282654 8.199865 7.338640 6.469813 42 H 4.062981 5.009240 5.096010 4.185729 2.941324 43 H 4.396379 5.620881 6.101346 5.464936 4.166888 21 22 23 24 25 21 C 0.000000 22 C 1.378810 0.000000 23 C 3.780952 2.417170 0.000000 24 C 3.519327 2.219317 1.400198 0.000000 25 C 4.794655 3.598217 2.549078 1.467819 0.000000 26 C 6.007664 4.717822 3.011849 2.500265 1.397156 27 C 7.203054 5.972282 4.393053 3.765936 2.413665 28 C 7.396124 6.315626 5.203187 4.251942 2.784338 29 C 6.455658 5.536367 4.957961 3.746327 2.414098 30 C 5.092966 4.155769 3.785996 2.471343 1.397991 31 C 8.774403 7.728044 6.605890 5.679951 4.212368 32 H 6.497403 7.732836 9.819854 9.942934 11.274205 33 H 4.639434 5.305359 6.696403 7.286256 8.735466 34 H 3.873968 4.589883 6.227219 6.569024 7.935176 35 H 6.003379 7.062496 9.144733 8.886793 9.920884 36 H 1.080660 2.084240 4.445867 3.857912 4.913617 37 H 4.824083 3.476308 1.077311 2.229577 2.932003 38 H 6.187222 4.829171 2.704495 2.735759 2.159022 39 H 8.134697 6.857690 5.044901 4.639152 3.393715 40 H 6.936037 6.176900 5.900133 4.611579 3.394736 41 H 4.464435 3.767772 4.057746 2.659495 2.141987 42 H 2.687617 3.876414 6.071103 5.885912 7.079903 43 H 2.819834 3.544967 5.263529 5.458570 6.779952 26 27 28 29 30 26 C 0.000000 27 C 1.382265 0.000000 28 C 2.403411 1.397423 0.000000 29 C 2.785365 2.423537 1.398077 0.000000 30 C 2.412427 2.784569 2.402818 1.381383 0.000000 31 C 3.708049 2.445039 1.428031 2.446855 3.708272 32 H 12.429814 13.667525 13.857197 12.836526 11.515002 33 H 9.601366 10.951427 11.494910 10.789817 9.418321 34 H 8.934434 10.212202 10.590659 9.769844 8.428396 35 H 11.162616 12.187049 12.101164 10.970719 9.827362 36 H 6.235994 7.305496 7.293772 6.205681 4.909492 37 H 2.875195 4.205253 5.249991 5.289801 4.303615 38 H 1.080276 2.124384 3.376015 3.865551 3.398322 39 H 2.141196 1.079866 2.151047 3.401056 3.864417 40 H 3.865375 3.400885 2.151422 1.080030 2.141228 41 H 3.386814 3.864187 3.385830 2.140033 1.079697 42 H 8.275030 9.424350 9.538077 8.526781 7.242185 43 H 7.778618 9.032393 9.398684 8.596704 7.271421 31 32 33 34 35 31 C 0.000000 32 H 15.210072 0.000000 33 H 12.914500 4.154057 0.000000 34 H 11.975367 5.001190 3.573736 0.000000 35 H 13.307460 5.622449 7.026416 4.250023 0.000000 36 H 8.609662 6.645447 5.405469 4.509649 5.823762 37 H 6.580142 10.678665 7.322018 6.973127 10.068234 38 H 4.567418 12.452024 9.339411 8.844597 11.436199 39 H 2.664984 14.563748 11.676104 11.020930 13.149948 40 H 2.667163 13.157843 11.407585 10.286710 11.092573 41 H 4.583885 10.747570 8.972926 7.880896 8.970205 42 H 10.860735 4.578174 3.827241 4.525866 6.130076 43 H 10.774491 5.145691 2.779873 4.436760 7.177846 36 37 38 39 40 36 H 0.000000 37 H 5.520316 0.000000 38 H 6.587025 2.203844 0.000000 39 H 8.302676 4.646535 2.446986 0.000000 40 H 6.529424 6.311159 4.945528 4.291378 0.000000 41 H 4.103136 4.784769 4.287548 4.944049 2.473023 42 H 2.671622 7.041506 8.439773 10.351555 8.868279 43 H 3.375337 6.085094 7.725508 9.847085 9.131717 41 42 43 41 H 0.000000 42 H 6.509767 0.000000 43 H 6.762917 1.779683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355208 0.0584644 0.0556822 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4760168760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4408151978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.001327 -0.000755 0.000376 Rot= 1.000000 0.000013 -0.000005 -0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1687 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1687 217. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284587 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009022 -0.000004342 -0.000011766 2 9 -0.000004938 0.000006460 0.000002993 3 9 0.000000871 0.000010500 0.000006515 4 8 0.000013451 0.000037086 -0.000024879 5 1 -0.000010485 -0.000001297 0.000011781 6 7 -0.000005828 -0.000003730 0.000013521 7 7 -0.000002230 0.000018723 0.000008723 8 7 -0.000011836 0.000011770 -0.000004379 9 7 -0.000008006 -0.000008179 0.000003281 10 7 -0.000004260 -0.000002787 -0.000003802 11 6 0.000000281 -0.000021242 0.000016885 12 6 0.000004849 -0.000007271 -0.000026589 13 6 0.000012684 -0.000002298 -0.000010114 14 6 0.000020198 -0.000049144 0.000004763 15 6 -0.000014171 0.000024549 -0.000014587 16 6 -0.000006943 -0.000012188 0.000003568 17 6 0.000006659 0.000001241 0.000007721 18 6 -0.000002489 -0.000000479 -0.000001462 19 6 0.000001070 0.000003102 -0.000007889 20 6 -0.000009566 -0.000013811 0.000003668 21 6 -0.000005965 0.000016981 0.000006253 22 6 -0.000008370 0.000009163 0.000003810 23 6 -0.000005568 0.000003174 0.000025881 24 6 0.000005942 -0.000003004 -0.000017982 25 6 0.000003113 -0.000006627 0.000000877 26 6 -0.000003871 0.000005845 0.000006265 27 6 0.000004087 -0.000005515 -0.000008642 28 6 -0.000007777 0.000005636 0.000005442 29 6 0.000002967 -0.000009060 -0.000003241 30 6 0.000005911 0.000005574 0.000006068 31 6 0.000019901 0.000001702 0.000006421 32 1 -0.000002576 0.000001488 0.000002219 33 1 -0.000004138 -0.000002599 -0.000004496 34 1 0.000001046 0.000003379 -0.000002200 35 1 0.000002683 0.000002942 0.000001953 36 1 0.000004598 -0.000004066 -0.000004118 37 1 0.000002275 0.000000305 -0.000001790 38 1 -0.000001253 -0.000000835 -0.000000153 39 1 0.000001120 -0.000000216 0.000002068 40 1 0.000002513 0.000000953 0.000002386 41 1 0.000002656 -0.000001764 -0.000001021 42 1 -0.000006635 -0.000005941 -0.000003048 43 1 -0.000000991 -0.000004174 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049144 RMS 0.000010160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034845 RMS 0.000005969 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -5.47D-08 DEPred=-4.94D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.65D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00155 0.00515 0.00814 0.01145 0.01232 Eigenvalues --- 0.01249 0.01479 0.01634 0.01759 0.01834 Eigenvalues --- 0.01848 0.01891 0.02065 0.02118 0.02121 Eigenvalues --- 0.02132 0.02169 0.02182 0.02189 0.02198 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02261 Eigenvalues --- 0.02275 0.02304 0.02355 0.02359 0.02439 Eigenvalues --- 0.02511 0.02538 0.02559 0.03253 0.04023 Eigenvalues --- 0.05345 0.05556 0.06076 0.06842 0.07934 Eigenvalues --- 0.08101 0.08274 0.09217 0.11925 0.12743 Eigenvalues --- 0.15820 0.15940 0.15974 0.16000 0.16002 Eigenvalues --- 0.16003 0.16007 0.16038 0.16080 0.16156 Eigenvalues --- 0.16227 0.17584 0.20678 0.22034 0.22191 Eigenvalues --- 0.22992 0.23144 0.23318 0.23620 0.23757 Eigenvalues --- 0.23951 0.24117 0.24869 0.24966 0.25021 Eigenvalues --- 0.25062 0.25296 0.25785 0.25870 0.26348 Eigenvalues --- 0.27965 0.28258 0.31737 0.33718 0.34885 Eigenvalues --- 0.35172 0.35415 0.35454 0.35774 0.35807 Eigenvalues --- 0.35876 0.35900 0.35952 0.36028 0.36153 Eigenvalues --- 0.36314 0.36403 0.36998 0.38066 0.39523 Eigenvalues --- 0.41233 0.41482 0.42076 0.42221 0.42953 Eigenvalues --- 0.44146 0.44908 0.45615 0.46118 0.46374 Eigenvalues --- 0.47082 0.47194 0.47281 0.47648 0.49083 Eigenvalues --- 0.49660 0.50603 0.52244 0.52529 0.53869 Eigenvalues --- 0.54062 0.54429 0.54819 0.56861 0.57178 Eigenvalues --- 0.60907 0.73821 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.66541387D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07289 -0.79944 -0.27345 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130710 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33938 0.00001 -0.00008 0.00002 -0.00006 3.33932 R2 3.17676 0.00002 -0.00001 0.00004 0.00003 3.17679 R3 2.54584 -0.00000 0.00004 -0.00000 0.00004 2.54588 R4 2.59551 0.00001 -0.00003 0.00001 -0.00002 2.59549 R5 1.82339 0.00001 0.00002 0.00000 0.00002 1.82341 R6 2.66140 -0.00003 -0.00002 -0.00008 -0.00010 2.66130 R7 2.56502 -0.00000 -0.00000 -0.00001 -0.00001 2.56501 R8 2.48944 -0.00003 0.00003 -0.00002 0.00000 2.48944 R9 2.55378 -0.00001 0.00002 -0.00001 0.00001 2.55379 R10 2.48876 -0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54040 0.00002 0.00000 0.00001 0.00001 2.54041 R12 2.71899 -0.00001 -0.00000 -0.00002 -0.00002 2.71896 R13 2.53037 -0.00000 0.00005 -0.00002 0.00003 2.53040 R14 2.52371 -0.00000 -0.00001 0.00000 -0.00001 2.52369 R15 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19002 R16 2.03570 -0.00000 0.00001 -0.00000 0.00000 2.03571 R17 2.03326 0.00000 0.00000 0.00000 0.00001 2.03326 R18 2.92011 -0.00000 0.00014 -0.00004 0.00010 2.92021 R19 2.04713 -0.00001 0.00001 -0.00001 -0.00000 2.04712 R20 2.05615 0.00000 0.00001 0.00000 0.00001 2.05616 R21 2.94423 0.00002 -0.00005 0.00011 0.00006 2.94429 R22 2.77969 0.00002 -0.00004 0.00003 -0.00001 2.77968 R23 2.63466 0.00000 -0.00001 0.00001 -0.00000 2.63465 R24 2.62765 -0.00000 -0.00005 0.00001 -0.00004 2.62761 R25 2.61330 -0.00000 0.00001 -0.00001 0.00000 2.61330 R26 2.03944 -0.00000 0.00000 -0.00001 -0.00001 2.03943 R27 2.63204 -0.00000 -0.00004 0.00000 -0.00004 2.63200 R28 2.61003 -0.00000 0.00002 -0.00001 0.00001 2.61003 R29 2.05143 -0.00000 0.00000 -0.00001 -0.00000 2.05143 R30 2.57797 0.00000 0.00003 0.00001 0.00003 2.57800 R31 2.60557 0.00001 -0.00002 0.00003 0.00001 2.60558 R32 2.04215 -0.00000 0.00001 -0.00001 -0.00000 2.04215 R33 2.64599 -0.00001 0.00005 -0.00003 0.00003 2.64602 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03582 R35 2.77378 0.00001 0.00001 0.00000 0.00001 2.77379 R36 2.64024 0.00000 0.00001 -0.00000 0.00001 2.64025 R37 2.64182 0.00000 0.00000 -0.00000 0.00000 2.64182 R38 2.61210 -0.00000 -0.00001 -0.00000 -0.00001 2.61209 R39 2.04143 0.00000 -0.00001 0.00000 -0.00000 2.04142 R40 2.64075 0.00000 -0.00001 0.00001 -0.00000 2.64074 R41 2.04065 0.00000 0.00001 0.00000 0.00001 2.04066 R42 2.64198 -0.00000 -0.00001 -0.00000 -0.00001 2.64197 R43 2.69859 -0.00000 0.00001 -0.00000 0.00001 2.69860 R44 2.61044 -0.00000 0.00000 0.00000 0.00000 2.61044 R45 2.04096 0.00000 0.00000 0.00000 0.00001 2.04097 R46 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 A1 1.55295 0.00000 0.00002 -0.00000 0.00002 1.55298 A2 1.90530 -0.00000 -0.00002 0.00001 -0.00001 1.90529 A3 1.78874 -0.00001 0.00001 -0.00000 0.00001 1.78875 A4 1.78490 -0.00002 0.00004 -0.00004 -0.00000 1.78490 A5 1.91569 0.00001 -0.00003 0.00003 0.00000 1.91569 A6 2.10612 -0.00001 0.00004 -0.00002 0.00002 2.10614 A7 2.25419 0.00000 -0.00006 0.00001 -0.00005 2.25414 A8 1.95752 0.00001 0.00001 -0.00000 0.00001 1.95753 A9 2.01063 0.00002 -0.00003 0.00003 -0.00000 2.01063 A10 2.15075 -0.00001 -0.00000 0.00000 0.00000 2.15075 A11 2.12178 -0.00001 0.00003 -0.00003 -0.00000 2.12178 A12 1.92468 -0.00000 0.00001 -0.00002 -0.00001 1.92467 A13 2.21933 -0.00000 -0.00001 -0.00000 -0.00001 2.21931 A14 2.13918 0.00000 0.00000 0.00002 0.00002 2.13920 A15 1.93139 -0.00000 0.00005 -0.00002 0.00003 1.93142 A16 1.87845 0.00000 0.00002 0.00000 0.00002 1.87847 A17 1.91765 0.00000 -0.00001 -0.00000 -0.00001 1.91764 A18 1.92766 -0.00000 -0.00004 0.00000 -0.00004 1.92761 A19 1.88751 -0.00000 -0.00004 -0.00001 -0.00005 1.88746 A20 1.92148 0.00000 0.00003 0.00002 0.00005 1.92152 A21 1.83204 -0.00001 0.00004 -0.00006 -0.00001 1.83202 A22 1.94992 -0.00000 -0.00000 -0.00004 -0.00004 1.94988 A23 1.95784 0.00001 0.00001 0.00008 0.00009 1.95793 A24 1.91873 0.00001 -0.00014 0.00005 -0.00009 1.91864 A25 1.95612 0.00000 -0.00028 0.00010 -0.00018 1.95595 A26 1.85115 -0.00001 0.00035 -0.00013 0.00022 1.85137 A27 2.09282 -0.00002 -0.00002 -0.00007 -0.00008 2.09274 A28 2.12175 0.00001 -0.00002 0.00005 0.00003 2.12178 A29 2.06531 0.00000 0.00004 0.00001 0.00005 2.06536 A30 2.06824 -0.00001 -0.00002 -0.00001 -0.00003 2.06821 A31 2.13860 0.00000 0.00001 -0.00001 0.00001 2.13861 A32 2.07457 0.00000 0.00001 0.00001 0.00003 2.07459 A33 2.06304 0.00000 -0.00002 0.00002 -0.00001 2.06304 A34 2.08917 -0.00001 -0.00001 -0.00002 -0.00003 2.08914 A35 2.12975 0.00000 0.00003 0.00001 0.00004 2.12979 A36 2.07760 0.00000 -0.00003 0.00001 -0.00003 2.07757 A37 2.06031 0.00000 0.00005 0.00000 0.00005 2.06036 A38 2.14408 -0.00000 -0.00002 -0.00001 -0.00002 2.14405 A39 2.07287 -0.00000 0.00004 0.00000 0.00004 2.07291 A40 2.04125 0.00001 0.00002 0.00004 0.00005 2.04130 A41 2.09335 -0.00001 0.00003 -0.00003 -0.00001 2.09334 A42 2.14752 -0.00000 -0.00004 -0.00001 -0.00005 2.14748 A43 2.22723 0.00001 -0.00004 0.00002 -0.00001 2.22721 A44 2.04293 -0.00001 0.00007 -0.00005 0.00002 2.04296 A45 2.01295 0.00000 -0.00003 0.00002 -0.00001 2.01294 A46 1.96784 -0.00001 -0.00000 -0.00000 -0.00001 1.96784 A47 2.19304 0.00000 0.00004 -0.00002 0.00002 2.19306 A48 2.12101 0.00000 -0.00003 0.00002 -0.00001 2.12100 A49 1.95138 -0.00001 -0.00001 -0.00002 -0.00003 1.95135 A50 2.10092 0.00000 -0.00005 0.00000 -0.00005 2.10087 A51 2.23086 0.00000 0.00006 0.00002 0.00008 2.23094 A52 1.99505 0.00001 -0.00002 0.00002 0.00000 1.99505 A53 2.09895 -0.00000 -0.00002 -0.00002 -0.00003 2.09892 A54 2.18913 -0.00000 0.00004 -0.00001 0.00003 2.18916 A55 2.12107 0.00001 0.00001 0.00002 0.00003 2.12110 A56 2.07945 -0.00000 0.00000 -0.00001 -0.00001 2.07944 A57 2.08266 -0.00000 -0.00002 -0.00001 -0.00002 2.08264 A58 2.10394 0.00000 0.00001 0.00000 0.00002 2.10396 A59 2.10707 -0.00000 0.00002 -0.00001 0.00001 2.10708 A60 2.07216 -0.00000 -0.00003 0.00000 -0.00003 2.07213 A61 2.08882 0.00000 -0.00000 0.00000 0.00000 2.08883 A62 2.10032 0.00000 -0.00000 0.00001 0.00000 2.10032 A63 2.09404 -0.00000 0.00000 -0.00001 -0.00001 2.09403 A64 2.09807 -0.00000 -0.00000 -0.00001 -0.00001 2.09806 A65 2.09167 0.00000 0.00001 0.00001 0.00001 2.09168 A66 2.09344 0.00000 -0.00001 0.00001 0.00000 2.09345 A67 2.08825 0.00000 0.00000 0.00001 0.00001 2.08826 A68 2.09347 -0.00000 -0.00000 -0.00001 -0.00001 2.09346 A69 2.10147 -0.00000 -0.00000 0.00000 -0.00000 2.10146 A70 2.10462 0.00000 0.00000 0.00000 0.00001 2.10463 A71 2.07862 -0.00000 0.00001 -0.00001 -0.00000 2.07862 A72 2.09994 0.00000 -0.00002 0.00001 -0.00000 2.09994 A73 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A74 3.14153 -0.00002 0.00027 -0.00025 0.00003 3.14156 D1 -0.00509 0.00000 -0.00002 -0.00008 -0.00010 -0.00519 D2 3.08232 -0.00000 0.00012 -0.00014 -0.00003 3.08229 D3 0.00087 -0.00000 0.00005 0.00010 0.00014 0.00102 D4 3.13510 0.00000 0.00020 0.00005 0.00025 3.13535 D5 -2.84827 -0.00001 -0.00011 -0.00056 -0.00067 -2.84894 D6 -0.76949 -0.00000 -0.00025 -0.00055 -0.00080 -0.77029 D7 1.30656 -0.00001 0.00020 -0.00069 -0.00049 1.30607 D8 0.00350 -0.00000 -0.00003 0.00011 0.00008 0.00358 D9 3.13739 0.00000 -0.00000 -0.00002 -0.00002 3.13737 D10 -0.01183 0.00000 -0.00002 -0.00005 -0.00007 -0.01190 D11 3.13280 -0.00000 0.00006 -0.00006 -0.00000 3.13280 D12 -0.01313 -0.00000 -0.00008 0.00008 0.00000 -0.01313 D13 -3.03752 -0.00000 0.00036 -0.00008 0.00028 -3.03724 D14 0.00596 0.00000 0.00007 -0.00012 -0.00005 0.00591 D15 -3.12807 -0.00000 0.00004 0.00000 0.00005 -3.12803 D16 0.01653 0.00000 0.00007 -0.00002 0.00005 0.01658 D17 -3.12793 0.00000 -0.00001 -0.00001 -0.00002 -3.12795 D18 3.02805 0.00000 -0.00041 0.00016 -0.00025 3.02780 D19 -0.11642 0.00000 -0.00048 0.00017 -0.00032 -0.11673 D20 1.75432 0.00000 -0.00035 0.00022 -0.00013 1.75419 D21 -0.35347 0.00000 -0.00033 0.00022 -0.00011 -0.35358 D22 -2.44572 0.00000 -0.00037 0.00019 -0.00018 -2.44590 D23 -1.24487 -0.00000 0.00018 0.00002 0.00020 -1.24467 D24 2.93053 0.00000 0.00019 0.00002 0.00022 2.93074 D25 0.83828 -0.00000 0.00015 -0.00000 0.00015 0.83843 D26 0.00804 -0.00000 -0.00000 0.00004 0.00003 0.00807 D27 -3.08191 0.00000 -0.00014 0.00010 -0.00004 -3.08195 D28 -0.00749 0.00000 0.00004 0.00004 0.00008 -0.00741 D29 -3.13891 0.00000 -0.00008 0.00001 -0.00007 -3.13898 D30 1.21209 -0.00000 0.00003 -0.00010 -0.00007 1.21202 D31 -0.88750 0.00000 0.00008 -0.00004 0.00004 -0.88746 D32 -2.94162 0.00001 -0.00009 0.00002 -0.00007 -2.94169 D33 -2.99281 -0.00000 0.00006 -0.00010 -0.00004 -2.99286 D34 1.19079 -0.00000 0.00011 -0.00005 0.00006 1.19085 D35 -0.86334 0.00000 -0.00006 0.00002 -0.00005 -0.86339 D36 -0.88914 -0.00000 0.00004 -0.00008 -0.00004 -0.88918 D37 -2.98872 0.00000 0.00009 -0.00003 0.00006 -2.98866 D38 1.24034 0.00001 -0.00008 0.00004 -0.00004 1.24029 D39 -0.06826 0.00000 -0.00016 0.00007 -0.00008 -0.06834 D40 -3.12113 0.00000 -0.00013 0.00006 -0.00007 -3.12120 D41 1.95840 -0.00001 -0.00019 0.00001 -0.00018 1.95822 D42 -1.09447 -0.00001 -0.00016 -0.00001 -0.00017 -1.09464 D43 -2.20656 -0.00000 -0.00039 0.00008 -0.00031 -2.20687 D44 1.02376 -0.00000 -0.00036 0.00007 -0.00030 1.02346 D45 0.09700 0.00000 0.00042 -0.00011 0.00032 0.09732 D46 -3.03015 0.00000 0.00023 -0.00000 0.00023 -3.02992 D47 -1.95890 0.00000 0.00055 -0.00016 0.00039 -1.95851 D48 1.19713 0.00000 0.00036 -0.00005 0.00030 1.19743 D49 2.23026 -0.00000 0.00066 -0.00019 0.00046 2.23073 D50 -0.89689 -0.00000 0.00046 -0.00009 0.00037 -0.89652 D51 -3.08480 0.00000 0.00002 0.00006 0.00007 -3.08472 D52 -0.00801 -0.00000 0.00012 -0.00002 0.00010 -0.00791 D53 -0.02908 0.00000 -0.00001 0.00008 0.00006 -0.02901 D54 3.04770 0.00000 0.00009 0.00000 0.00009 3.04779 D55 0.04563 -0.00000 -0.00015 -0.00006 -0.00022 0.04542 D56 3.13735 -0.00001 -0.00006 -0.00015 -0.00021 3.13714 D57 -3.00859 -0.00000 -0.00012 -0.00008 -0.00020 -3.00879 D58 0.08313 -0.00001 -0.00003 -0.00016 -0.00019 0.08294 D59 3.13677 0.00000 0.00006 -0.00004 0.00002 3.13679 D60 -0.05795 0.00000 0.00009 0.00003 0.00012 -0.05783 D61 0.05756 0.00000 -0.00004 0.00004 0.00000 0.05757 D62 -3.13716 0.00000 -0.00001 0.00010 0.00010 -3.13706 D63 -3.10107 -0.00000 -0.00010 0.00001 -0.00009 -3.10115 D64 0.09177 -0.00000 -0.00018 0.00000 -0.00017 0.09159 D65 0.09443 -0.00000 -0.00013 -0.00006 -0.00018 0.09424 D66 -2.99592 -0.00000 -0.00021 -0.00007 -0.00027 -2.99619 D67 -0.04098 0.00000 0.00009 -0.00003 0.00006 -0.04092 D68 3.04678 0.00000 0.00017 -0.00001 0.00015 3.04694 D69 3.04299 0.00000 0.00009 0.00005 0.00014 3.04313 D70 -0.04730 0.00000 -0.00001 0.00014 0.00013 -0.04717 D71 0.08943 0.00001 -0.00042 0.00031 -0.00011 0.08932 D72 -3.11078 0.00000 -0.00026 0.00024 -0.00003 -3.11081 D73 -3.06639 0.00001 -0.00022 0.00021 -0.00002 -3.06641 D74 0.01658 0.00000 -0.00007 0.00013 0.00006 0.01664 D75 0.00354 0.00000 -0.00006 -0.00010 -0.00016 0.00338 D76 3.13435 0.00000 0.00006 -0.00007 -0.00001 3.13434 D77 -3.13001 -0.00000 -0.00023 -0.00005 -0.00028 -3.13028 D78 0.00081 -0.00000 -0.00010 -0.00002 -0.00012 0.00068 D79 -3.07564 -0.00001 -0.00216 -0.00010 -0.00226 -3.07790 D80 0.06668 -0.00001 -0.00211 -0.00009 -0.00220 0.06447 D81 0.07733 -0.00001 -0.00229 -0.00013 -0.00242 0.07490 D82 -3.06354 -0.00001 -0.00224 -0.00012 -0.00237 -3.06591 D83 -3.13838 0.00000 -0.00001 0.00001 0.00000 -3.13838 D84 0.00877 -0.00000 -0.00018 -0.00000 -0.00018 0.00859 D85 0.00249 -0.00000 -0.00006 0.00000 -0.00006 0.00243 D86 -3.13354 -0.00000 -0.00023 -0.00000 -0.00023 -3.13378 D87 3.13859 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 -0.00154 -0.00000 -0.00001 -0.00001 -0.00002 -0.00156 D89 -0.00229 0.00000 0.00005 -0.00000 0.00005 -0.00224 D90 3.14076 0.00000 0.00004 -0.00000 0.00004 3.14080 D91 -0.00085 -0.00000 0.00004 -0.00001 0.00003 -0.00082 D92 -3.14076 -0.00000 -0.00003 -0.00000 -0.00003 -3.14079 D93 3.13529 0.00000 0.00020 0.00000 0.00020 3.13550 D94 -0.00462 0.00000 0.00013 0.00001 0.00014 -0.00448 D95 -0.00101 0.00000 -0.00000 0.00001 0.00001 -0.00101 D96 3.14112 0.00000 -0.00004 0.00002 -0.00002 3.14109 D97 3.13890 0.00000 0.00006 0.00000 0.00007 3.13897 D98 -0.00215 0.00000 0.00003 0.00001 0.00004 -0.00211 D99 0.00121 -0.00000 -0.00001 -0.00001 -0.00001 0.00119 D100 -3.14123 -0.00000 0.00001 -0.00000 0.00000 -3.14123 D101 -3.14092 -0.00000 0.00003 -0.00001 0.00001 -3.14091 D102 -0.00018 -0.00000 0.00004 -0.00001 0.00003 -0.00015 D103 0.00046 0.00000 -0.00002 0.00000 -0.00002 0.00045 D104 3.14057 0.00000 -0.00001 0.00000 -0.00000 3.14057 D105 -3.14028 -0.00000 -0.00003 -0.00000 -0.00003 -3.14031 D106 -0.00017 -0.00000 -0.00002 -0.00000 -0.00002 -0.00019 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007552 0.000006 NO RMS Displacement 0.001307 0.000004 NO Predicted change in Energy=-4.743082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231392 5.339301 7.762140 2 9 0 -0.203533 7.362203 1.436811 3 9 0 3.014302 10.099929 4.845004 4 8 0 2.771233 5.895696 5.090448 5 1 0 1.826987 5.707671 5.026459 6 7 0 4.863423 6.232735 1.516565 7 7 0 4.815172 8.236748 2.556163 8 7 0 4.708233 7.231278 3.452764 9 7 0 1.910078 7.712535 8.767177 10 7 0 -0.145259 9.180147 15.917529 11 6 0 4.909546 7.585512 1.415347 12 6 0 4.726736 6.048646 2.813812 13 6 0 4.452776 7.509885 4.841039 14 6 0 2.960522 7.288591 5.175988 15 6 0 2.067669 8.055576 4.155172 16 6 0 1.279870 7.345775 3.249995 17 6 0 0.551269 8.054317 2.312167 18 6 0 0.530187 9.446798 2.291389 19 6 0 1.345641 10.142651 3.162281 20 6 0 2.109887 9.441293 4.048347 21 6 0 2.607777 7.816517 6.502841 22 6 0 2.241662 7.100884 7.623088 23 6 0 1.784549 5.499255 9.374838 24 6 0 1.658744 6.842706 9.748878 25 6 0 1.274527 7.322472 11.081812 26 6 0 1.078810 6.440369 12.147477 27 6 0 0.713443 6.914079 13.393571 28 6 0 0.539588 8.286904 13.588281 29 6 0 0.735159 9.177993 12.528886 30 6 0 1.099978 8.694191 11.287489 31 6 0 0.161559 8.780065 14.874039 32 1 0 5.022371 8.103820 0.477747 33 1 0 4.641666 5.109261 3.331500 34 1 0 1.263132 6.267208 3.216379 35 1 0 -0.167434 9.936804 1.619316 36 1 0 2.621444 8.890261 6.624123 37 1 0 1.624368 4.625866 9.984863 38 1 0 1.214551 5.376791 12.015693 39 1 0 0.563773 6.229346 14.215067 40 1 0 0.599955 10.238212 12.684215 41 1 0 1.252909 9.372579 10.461568 42 1 0 4.733419 8.539711 5.026022 43 1 0 5.042919 6.843423 5.466711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073244 0.000000 3 F 5.637926 5.428204 0.000000 4 O 2.781895 4.934465 4.218401 0.000000 5 H 2.789837 4.443654 4.553524 0.964909 0.000000 6 N 6.836155 5.191927 5.427057 4.154936 4.670652 7 N 6.494098 5.215859 3.457365 4.010088 4.629021 8 N 5.318368 5.310994 3.610664 2.866663 3.619320 9 N 2.597226 7.637039 4.722542 4.190565 4.244922 10 N 9.322604 14.594503 11.551174 11.684144 11.600140 11 C 7.245672 5.117998 4.655834 4.575394 5.105741 12 C 5.587115 5.284801 4.844695 3.005071 3.663415 13 C 4.263662 5.769904 2.962693 2.344226 3.190161 14 C 3.319570 4.898787 2.831265 1.408299 1.951044 15 C 4.518315 3.609517 2.356133 2.456589 2.515895 16 C 5.028994 2.342732 3.624593 2.777438 2.477609 17 C 6.316354 1.347219 4.082440 4.160136 3.808094 18 C 7.049450 2.369428 3.621927 5.046519 4.810756 19 C 6.709354 3.620508 2.370192 4.877168 4.834863 20 C 5.534741 4.061361 1.373474 3.754279 3.869970 21 C 2.804300 5.811586 2.850904 2.389796 2.690087 22 C 1.767093 6.657124 4.160408 2.854329 2.975817 23 C 1.681085 8.392575 6.572510 4.414375 4.353578 24 C 2.556419 8.533957 6.041110 4.882154 4.859821 25 C 3.983564 9.757679 7.045485 6.338159 6.291272 26 C 4.666045 10.826474 8.394320 7.277542 7.197605 27 C 6.041284 12.000240 9.408591 8.614723 8.526662 28 C 6.744960 12.209239 9.265859 9.105563 9.034082 29 C 6.300488 11.278847 8.067621 8.381494 8.337965 30 C 4.996346 10.025428 6.866320 7.001999 6.974837 31 C 8.167140 13.516757 10.510077 10.528468 10.449311 32 H 8.276141 5.364688 5.204779 5.587526 6.053329 33 H 5.049051 5.669352 5.463129 2.685312 3.339671 34 H 4.739460 2.552839 4.517606 2.434035 1.976715 35 H 8.039010 2.581314 4.533775 6.084002 5.785491 36 H 3.749205 6.101120 2.186984 3.367791 3.648640 37 H 2.412046 9.159583 7.636454 5.184888 5.079088 38 H 4.373567 10.856591 8.773022 7.116989 7.023813 39 H 6.724091 12.851302 10.429985 9.393768 9.289692 40 H 7.133565 11.637058 8.203744 9.013168 8.981796 41 H 4.950926 9.359972 5.931048 6.575938 6.580390 42 H 4.897868 6.216306 2.328607 3.293196 4.058054 43 H 3.928875 6.635849 3.886726 2.490044 3.438892 6 7 8 9 10 6 N 0.000000 7 N 2.258132 0.000000 8 N 2.184042 1.351406 0.000000 9 N 7.967649 6.876850 6.025302 0.000000 10 N 15.529388 14.283626 13.517575 7.583260 0.000000 11 C 1.357343 1.316995 2.077758 7.941181 15.440440 12 C 1.317355 2.204993 1.344329 6.792985 14.326549 13 C 3.584950 2.424936 1.438814 4.681980 12.108688 14 C 4.257610 3.346970 2.455052 3.765607 11.340395 15 C 4.254555 3.184090 2.854019 4.627429 12.021428 16 C 4.133459 3.711279 3.436262 5.565157 12.878755 17 C 4.748243 4.274772 4.388474 6.605326 13.669620 18 C 5.450458 4.460429 4.869640 6.844530 13.645476 19 C 5.510954 4.004683 4.457297 6.135056 12.878103 20 C 4.928156 3.316038 3.462699 5.029501 12.084343 21 C 5.697302 4.541525 3.749318 2.371669 9.903285 22 C 6.702010 5.795418 4.846915 1.339031 8.877977 23 C 8.471712 7.948136 6.827795 2.298613 7.751125 24 C 8.855112 7.977564 7.006527 1.335480 6.838882 25 C 10.274320 9.276786 8.366662 2.431792 5.371304 26 C 11.286394 10.448956 9.454961 3.706190 4.818508 27 C 12.599596 11.662891 10.718143 4.844893 3.498971 28 C 12.986203 11.831769 11.010025 5.044917 2.586947 29 C 12.123875 10.816083 10.097080 4.204576 3.501148 30 C 10.756080 9.499894 8.748859 2.823452 4.819132 31 C 14.388139 13.178823 12.390178 6.441328 1.158911 32 H 2.146012 2.092944 3.116206 8.863076 16.317161 33 H 2.146009 3.226828 2.126521 6.617039 14.067512 34 H 3.981538 4.114846 3.585252 5.772250 13.106792 35 H 6.248216 5.347357 5.869713 7.768871 14.318238 36 H 6.178678 4.667742 4.142997 2.546716 9.700829 37 H 9.207908 8.854675 7.678979 3.330453 7.685674 38 H 11.148031 10.517915 9.432321 4.061073 5.615953 39 H 13.406676 12.571161 11.576164 5.804472 3.479703 40 H 12.607039 11.151294 10.542262 4.841349 3.482695 41 H 10.144334 8.745013 8.102331 2.461417 5.635549 42 H 4.201824 2.489713 2.046404 4.759382 11.951426 43 H 4.001102 3.234890 2.078083 4.632831 11.899456 11 12 13 14 15 11 C 0.000000 12 C 2.085925 0.000000 13 C 3.456837 2.513945 0.000000 14 C 4.246090 3.199508 1.545310 0.000000 15 C 3.975408 3.591330 2.541048 1.558049 0.000000 16 C 4.074058 3.708595 3.553263 2.556816 1.394199 17 C 4.474219 4.659280 4.681169 3.819987 2.386658 18 C 4.838452 5.425071 5.063501 4.345722 2.788017 19 C 4.721457 5.321100 4.404993 3.848183 2.421371 20 C 4.267869 4.458927 3.138124 2.574738 1.390469 21 C 5.588747 4.606982 2.501925 1.470942 2.420829 22 C 6.774107 5.514702 3.577165 2.557400 3.601132 23 C 8.801794 7.211473 5.631820 4.713276 5.818921 24 C 8.975924 7.624843 5.686706 4.775433 5.738276 25 C 10.330688 9.049873 7.005972 6.141863 7.010339 26 C 11.452707 10.028863 8.118593 7.270624 8.213627 27 C 12.709679 11.348426 9.353256 8.527502 9.406644 28 C 12.952560 11.774174 9.614106 8.810460 9.558874 29 C 11.977991 10.959387 8.700935 7.911207 8.553040 30 C 10.639604 9.589342 7.362103 6.541237 7.225939 31 C 14.321548 13.181448 10.985854 10.203474 10.911106 32 H 1.077249 3.125435 4.440215 5.195122 4.717632 33 H 3.142486 1.075955 2.842074 3.313286 3.998084 34 H 4.275275 3.493763 3.789141 2.786472 2.174137 35 H 5.598740 6.363764 6.133169 5.426514 3.868497 36 H 5.836877 5.198605 2.904927 2.185729 2.664410 37 H 9.643055 7.941848 6.540366 5.656915 6.778254 38 H 11.441100 9.872256 8.155480 7.313341 8.348143 39 H 13.585204 12.138843 10.229200 9.411235 10.334326 40 H 12.353007 11.489458 9.154421 8.405118 8.925394 41 H 9.919613 9.033503 6.730462 5.932647 6.493763 42 H 3.738782 3.331565 1.083292 2.175076 2.845873 43 H 4.120927 2.787385 1.088075 2.149203 3.470096 16 17 18 19 20 16 C 0.000000 17 C 1.382900 0.000000 18 C 2.428014 1.392796 0.000000 19 C 2.799024 2.390577 1.381169 0.000000 20 C 2.391127 2.714279 2.362707 1.364217 0.000000 21 C 3.544847 4.674133 4.970968 4.261834 2.985352 22 C 4.484301 5.654409 6.071200 5.473025 4.274769 23 C 6.417011 7.611218 8.205593 7.768502 6.634531 24 C 6.529326 7.615718 7.979290 7.373665 6.281101 25 C 7.831854 8.829800 9.074047 8.406988 7.393028 26 C 8.945690 9.980803 10.319015 9.721720 8.698538 27 C 10.168546 11.141093 11.388884 10.747216 9.781108 28 C 10.407396 11.278518 11.356285 10.620499 9.736980 29 C 9.473730 10.279971 10.243076 9.435918 8.595275 30 C 8.151804 9.014817 9.045490 8.256961 7.347330 31 C 11.765467 12.588852 12.605693 11.850062 11.019474 32 H 4.718718 4.833042 5.027187 4.988175 4.797977 33 H 4.038602 5.142348 6.066327 6.018922 5.068557 34 H 1.079220 2.125584 3.391550 3.876698 3.388802 35 H 3.386331 2.130806 1.085570 2.170832 3.366291 36 H 3.945883 4.855655 4.843105 3.896216 2.683272 37 H 7.271522 8.472076 9.144843 8.778396 7.659392 38 H 8.984354 10.087988 10.563872 10.055521 8.988904 39 H 11.044999 12.041997 12.350191 11.751143 10.773545 40 H 9.891056 10.599582 10.423149 9.551566 8.803022 41 H 7.491024 8.285098 8.202418 7.340382 6.470590 42 H 4.062850 5.009090 5.095898 4.185688 2.941363 43 H 4.396217 5.620705 6.101228 5.464903 4.166936 21 22 23 24 25 21 C 0.000000 22 C 1.378813 0.000000 23 C 3.780975 2.417187 0.000000 24 C 3.519336 2.219331 1.400212 0.000000 25 C 4.794644 3.598225 2.549119 1.467826 0.000000 26 C 6.007782 4.717902 3.011858 2.500295 1.397159 27 C 7.203128 5.972337 4.393087 3.765963 2.413675 28 C 7.396089 6.315633 5.203270 4.251968 2.784358 29 C 6.455505 5.536315 4.958060 3.746335 2.414105 30 C 5.092802 4.155707 3.786092 2.471344 1.397992 31 C 8.774359 7.728050 6.605984 5.679982 4.212394 32 H 6.497273 7.732666 9.819647 9.942749 11.273998 33 H 4.639326 5.305122 6.696055 7.285973 8.735175 34 H 3.874179 4.590384 6.228021 6.569722 7.935915 35 H 6.003851 7.063389 9.146048 8.888090 9.922340 36 H 1.080658 2.084235 4.445869 3.857897 4.913567 37 H 4.824088 3.476312 1.077310 2.229631 2.932128 38 H 6.187478 4.829330 2.704443 2.735812 2.159029 39 H 8.134832 6.857775 5.044913 4.639183 3.393727 40 H 6.935802 6.176814 5.900251 4.611584 3.394744 41 H 4.464137 3.767651 4.057864 2.659489 2.141987 42 H 2.687445 3.876059 6.070619 5.885476 7.079421 43 H 2.819644 3.544473 5.262815 5.457984 6.779353 26 27 28 29 30 26 C 0.000000 27 C 1.382261 0.000000 28 C 2.403408 1.397421 0.000000 29 C 2.785347 2.423522 1.398072 0.000000 30 C 2.412414 2.784562 2.402823 1.381385 0.000000 31 C 3.708055 2.445050 1.428037 2.446856 3.708280 32 H 12.429857 13.667511 13.856946 12.836043 11.514523 33 H 9.601419 10.951419 11.494608 10.789222 9.417699 34 H 8.934678 10.212533 10.591461 9.771091 8.429691 35 H 11.163349 12.187941 12.102817 10.973113 9.829751 36 H 6.236115 7.305559 7.293673 6.205409 4.909205 37 H 2.875231 4.205353 5.250197 5.290049 4.303846 38 H 1.080274 2.124362 3.375999 3.865531 3.398316 39 H 2.141197 1.079869 2.151044 3.401044 3.864413 40 H 3.865360 3.400872 2.151414 1.080033 2.141231 41 H 3.386806 3.864180 3.385831 2.140031 1.079696 42 H 8.275176 9.424371 9.537526 8.525636 7.240976 43 H 7.778769 9.032411 9.398059 8.595425 7.270047 31 32 33 34 35 31 C 0.000000 32 H 15.209800 0.000000 33 H 12.914193 4.154061 0.000000 34 H 11.976183 5.000512 3.573316 0.000000 35 H 13.309169 5.621128 7.025965 4.250066 0.000000 36 H 8.609547 6.645365 5.405426 4.509782 5.824190 37 H 6.580367 10.678382 7.321544 6.974014 10.069707 38 H 4.567408 12.452324 9.339802 8.844384 11.436270 39 H 2.664993 14.563884 11.676294 11.020965 13.150394 40 H 2.667154 13.157175 11.406790 10.288275 11.095573 41 H 4.583887 10.746873 8.972036 7.882652 8.973358 42 H 10.860162 4.578242 3.827246 4.525701 6.129916 43 H 10.773861 5.145754 2.779829 4.436531 7.177690 36 37 38 39 40 36 H 0.000000 37 H 5.520308 0.000000 38 H 6.587325 2.203658 0.000000 39 H 8.302826 4.646573 2.446959 0.000000 40 H 6.529021 6.311447 4.945510 4.291367 0.000000 41 H 4.102622 4.785030 4.287551 4.944044 2.473021 42 H 2.671563 7.040916 8.440498 10.351922 8.866700 43 H 3.375306 6.084221 7.726356 9.847516 9.129999 41 42 43 41 H 0.000000 42 H 6.507902 0.000000 43 H 6.760872 1.779716 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355542 0.0584606 0.0556804 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4710630769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4358608515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.001878 -0.000997 0.000476 Rot= 1.000000 0.000016 -0.000006 -0.000070 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1706 196. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284593 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016854 -0.000016031 -0.000005066 2 9 0.000000802 0.000009356 0.000009393 3 9 0.000010180 0.000010512 0.000006766 4 8 -0.000002474 0.000007958 -0.000011090 5 1 -0.000000948 -0.000000641 0.000007456 6 7 -0.000014685 -0.000009951 0.000012320 7 7 -0.000009933 0.000015986 0.000009611 8 7 -0.000020794 0.000006774 -0.000009368 9 7 -0.000001004 -0.000011459 -0.000009983 10 7 -0.000006573 -0.000000957 0.000000729 11 6 0.000013702 -0.000016086 0.000020275 12 6 0.000013824 -0.000004755 -0.000031601 13 6 0.000002740 -0.000006573 -0.000005962 14 6 0.000042720 -0.000011929 -0.000008322 15 6 -0.000013054 0.000008582 0.000000101 16 6 -0.000007009 -0.000000693 0.000001256 17 6 -0.000002781 -0.000012989 -0.000008542 18 6 0.000003928 0.000010520 0.000004120 19 6 0.000006003 -0.000000803 0.000000584 20 6 -0.000022687 -0.000004134 -0.000011732 21 6 -0.000017153 0.000007271 0.000013271 22 6 -0.000017815 0.000027076 0.000008690 23 6 -0.000012940 0.000012226 0.000013904 24 6 0.000010651 -0.000011689 -0.000009949 25 6 0.000002332 -0.000007049 0.000003609 26 6 -0.000001377 0.000002448 0.000001693 27 6 0.000002657 -0.000006583 -0.000003335 28 6 -0.000009333 0.000006582 0.000008655 29 6 0.000002742 -0.000003679 -0.000005447 30 6 0.000004230 0.000006155 0.000006477 31 6 0.000024184 -0.000002320 -0.000001753 32 1 -0.000003698 0.000000773 0.000003349 33 1 -0.000005015 0.000000451 -0.000004406 34 1 0.000002989 0.000003702 0.000000726 35 1 0.000000211 -0.000000057 0.000002506 36 1 0.000004626 -0.000004716 -0.000005128 37 1 0.000001330 0.000000478 -0.000002011 38 1 -0.000000926 0.000000675 0.000000814 39 1 0.000001427 0.000000323 0.000000017 40 1 0.000002874 -0.000000632 0.000001484 41 1 0.000002432 -0.000001932 -0.000000056 42 1 -0.000003117 -0.000003786 -0.000002706 43 1 -0.000000123 0.000001596 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042720 RMS 0.000009815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028331 RMS 0.000005643 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.90D-08 DEPred=-4.74D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.03D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00126 0.00511 0.00710 0.01098 0.01224 Eigenvalues --- 0.01247 0.01507 0.01630 0.01735 0.01836 Eigenvalues --- 0.01851 0.01892 0.02069 0.02118 0.02123 Eigenvalues --- 0.02138 0.02182 0.02187 0.02193 0.02206 Eigenvalues --- 0.02223 0.02225 0.02248 0.02254 0.02258 Eigenvalues --- 0.02272 0.02289 0.02343 0.02364 0.02436 Eigenvalues --- 0.02504 0.02542 0.02558 0.03645 0.03958 Eigenvalues --- 0.05347 0.05558 0.06113 0.06745 0.07969 Eigenvalues --- 0.08273 0.08363 0.09229 0.11934 0.12745 Eigenvalues --- 0.15823 0.15941 0.15955 0.16001 0.16002 Eigenvalues --- 0.16003 0.16008 0.16033 0.16077 0.16203 Eigenvalues --- 0.16215 0.18414 0.20074 0.22029 0.22417 Eigenvalues --- 0.22994 0.23154 0.23335 0.23624 0.23772 Eigenvalues --- 0.23940 0.24095 0.24912 0.24965 0.25028 Eigenvalues --- 0.25182 0.25332 0.25822 0.25924 0.26658 Eigenvalues --- 0.28036 0.28716 0.31895 0.33714 0.34862 Eigenvalues --- 0.34933 0.35435 0.35457 0.35721 0.35804 Eigenvalues --- 0.35875 0.35904 0.35948 0.36030 0.36133 Eigenvalues --- 0.36315 0.36403 0.36909 0.38361 0.39744 Eigenvalues --- 0.41157 0.41495 0.42203 0.42440 0.42951 Eigenvalues --- 0.44017 0.44978 0.45497 0.46120 0.46444 Eigenvalues --- 0.47095 0.47187 0.47321 0.47659 0.49136 Eigenvalues --- 0.49668 0.50978 0.52235 0.52510 0.53677 Eigenvalues --- 0.54267 0.54508 0.54896 0.57016 0.58423 Eigenvalues --- 0.60696 0.70294 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.06421229D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.93680 -0.93680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119651 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33932 0.00001 -0.00005 0.00004 -0.00001 3.33931 R2 3.17679 0.00001 0.00003 0.00001 0.00004 3.17683 R3 2.54588 -0.00001 0.00003 -0.00002 0.00001 2.54589 R4 2.59549 0.00002 -0.00002 0.00002 0.00000 2.59549 R5 1.82341 -0.00000 0.00002 -0.00000 0.00002 1.82343 R6 2.66130 -0.00001 -0.00009 0.00002 -0.00008 2.66122 R7 2.56501 -0.00000 -0.00001 -0.00000 -0.00001 2.56500 R8 2.48944 -0.00003 0.00000 -0.00002 -0.00002 2.48942 R9 2.55379 -0.00001 0.00001 -0.00001 -0.00000 2.55378 R10 2.48876 -0.00000 0.00000 -0.00000 0.00000 2.48876 R11 2.54041 0.00001 0.00001 0.00001 0.00002 2.54044 R12 2.71896 -0.00001 -0.00002 -0.00000 -0.00003 2.71894 R13 2.53040 -0.00001 0.00003 -0.00003 0.00000 2.53040 R14 2.52369 0.00000 -0.00001 0.00000 -0.00001 2.52368 R15 2.19002 0.00000 -0.00000 0.00000 -0.00000 2.19002 R16 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R17 2.03326 -0.00000 0.00001 -0.00000 0.00000 2.03326 R18 2.92021 -0.00001 0.00009 -0.00005 0.00004 2.92025 R19 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04713 R20 2.05616 -0.00000 0.00001 -0.00000 0.00000 2.05617 R21 2.94429 0.00001 0.00005 0.00001 0.00007 2.94436 R22 2.77968 0.00002 -0.00001 0.00001 0.00000 2.77968 R23 2.63465 -0.00000 -0.00000 0.00000 0.00000 2.63465 R24 2.62761 0.00001 -0.00004 -0.00001 -0.00005 2.62756 R25 2.61330 -0.00000 0.00000 -0.00000 0.00000 2.61330 R26 2.03943 -0.00000 -0.00001 -0.00001 -0.00001 2.03942 R27 2.63200 0.00001 -0.00003 0.00002 -0.00002 2.63198 R28 2.61003 -0.00001 0.00001 -0.00001 -0.00000 2.61003 R29 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R30 2.57800 -0.00001 0.00003 -0.00001 0.00001 2.57801 R31 2.60558 0.00000 0.00001 -0.00000 0.00000 2.60558 R32 2.04215 -0.00001 -0.00000 -0.00000 -0.00000 2.04214 R33 2.64602 -0.00001 0.00003 -0.00002 0.00000 2.64602 R34 2.03582 -0.00000 -0.00000 -0.00000 -0.00000 2.03582 R35 2.77379 0.00001 0.00001 0.00001 0.00002 2.77381 R36 2.64025 -0.00000 0.00001 -0.00000 0.00000 2.64025 R37 2.64182 0.00000 0.00000 0.00000 0.00001 2.64183 R38 2.61209 -0.00000 -0.00001 -0.00000 -0.00001 2.61208 R39 2.04142 -0.00000 -0.00000 -0.00000 -0.00000 2.04142 R40 2.64074 0.00000 -0.00000 0.00001 0.00000 2.64075 R41 2.04066 -0.00000 0.00001 -0.00000 0.00000 2.04066 R42 2.64197 0.00000 -0.00001 0.00000 -0.00001 2.64197 R43 2.69860 -0.00001 0.00001 -0.00001 -0.00000 2.69860 R44 2.61044 -0.00000 0.00000 -0.00000 -0.00000 2.61044 R45 2.04097 -0.00000 0.00000 -0.00000 0.00000 2.04097 R46 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 A1 1.55298 -0.00000 0.00002 -0.00002 0.00000 1.55298 A2 1.90529 0.00000 -0.00001 0.00002 0.00001 1.90530 A3 1.78875 -0.00001 0.00001 -0.00002 -0.00001 1.78874 A4 1.78490 -0.00002 -0.00000 -0.00002 -0.00002 1.78488 A5 1.91569 0.00001 0.00000 0.00000 0.00000 1.91570 A6 2.10614 -0.00002 0.00002 -0.00004 -0.00002 2.10612 A7 2.25414 0.00001 -0.00005 0.00005 0.00000 2.25414 A8 1.95753 0.00000 0.00001 -0.00000 0.00001 1.95753 A9 2.01063 0.00002 -0.00000 0.00002 0.00002 2.01066 A10 2.15075 -0.00001 0.00000 -0.00000 0.00000 2.15075 A11 2.12178 -0.00001 -0.00000 -0.00002 -0.00002 2.12175 A12 1.92467 0.00000 -0.00001 0.00001 -0.00000 1.92467 A13 2.21931 -0.00000 -0.00001 -0.00001 -0.00002 2.21930 A14 2.13920 0.00000 0.00002 -0.00000 0.00002 2.13922 A15 1.93142 -0.00001 0.00003 -0.00001 0.00002 1.93144 A16 1.87847 0.00000 0.00002 -0.00003 -0.00000 1.87847 A17 1.91764 0.00000 -0.00001 0.00004 0.00003 1.91766 A18 1.92761 0.00000 -0.00004 -0.00002 -0.00006 1.92755 A19 1.88746 0.00000 -0.00005 0.00003 -0.00002 1.88745 A20 1.92152 -0.00000 0.00005 -0.00001 0.00004 1.92156 A21 1.83202 -0.00001 -0.00001 0.00003 0.00002 1.83205 A22 1.94988 0.00000 -0.00004 0.00005 0.00001 1.94989 A23 1.95793 -0.00000 0.00008 -0.00002 0.00006 1.95799 A24 1.91864 0.00000 -0.00008 -0.00001 -0.00009 1.91855 A25 1.95595 0.00002 -0.00017 0.00009 -0.00007 1.95588 A26 1.85137 -0.00001 0.00021 -0.00014 0.00006 1.85143 A27 2.09274 -0.00001 -0.00008 0.00004 -0.00004 2.09270 A28 2.12178 0.00001 0.00003 -0.00005 -0.00002 2.12176 A29 2.06536 -0.00000 0.00005 -0.00000 0.00005 2.06541 A30 2.06821 -0.00000 -0.00003 -0.00000 -0.00003 2.06817 A31 2.13861 -0.00000 0.00001 -0.00001 -0.00000 2.13860 A32 2.07459 0.00000 0.00002 0.00001 0.00004 2.07463 A33 2.06304 0.00000 -0.00001 0.00001 0.00001 2.06304 A34 2.08914 -0.00000 -0.00003 -0.00000 -0.00003 2.08911 A35 2.12979 -0.00000 0.00004 -0.00001 0.00003 2.12982 A36 2.07757 0.00000 -0.00003 0.00001 -0.00002 2.07755 A37 2.06036 -0.00000 0.00005 -0.00002 0.00003 2.06039 A38 2.14405 -0.00000 -0.00002 0.00001 -0.00001 2.14404 A39 2.07291 -0.00000 0.00004 -0.00001 0.00002 2.07293 A40 2.04130 0.00000 0.00005 -0.00003 0.00002 2.04131 A41 2.09334 -0.00001 -0.00001 0.00002 0.00001 2.09335 A42 2.14748 0.00000 -0.00004 0.00001 -0.00003 2.14745 A43 2.22721 0.00000 -0.00001 -0.00002 -0.00003 2.22718 A44 2.04296 -0.00001 0.00002 -0.00002 -0.00000 2.04295 A45 2.01294 0.00001 -0.00001 0.00004 0.00003 2.01297 A46 1.96784 -0.00000 -0.00001 0.00000 -0.00000 1.96783 A47 2.19306 -0.00001 0.00002 -0.00004 -0.00002 2.19304 A48 2.12100 0.00001 -0.00001 0.00003 0.00002 2.12102 A49 1.95135 -0.00000 -0.00003 0.00001 -0.00002 1.95134 A50 2.10087 -0.00000 -0.00004 -0.00000 -0.00005 2.10082 A51 2.23094 0.00000 0.00007 -0.00000 0.00007 2.23101 A52 1.99505 0.00000 0.00000 0.00001 0.00001 1.99506 A53 2.09892 -0.00000 -0.00003 -0.00000 -0.00003 2.09888 A54 2.18916 -0.00000 0.00003 -0.00001 0.00003 2.18919 A55 2.12110 0.00001 0.00003 0.00001 0.00004 2.12114 A56 2.07944 -0.00000 -0.00001 -0.00001 -0.00001 2.07943 A57 2.08264 -0.00000 -0.00002 -0.00000 -0.00002 2.08261 A58 2.10396 0.00000 0.00002 0.00000 0.00002 2.10397 A59 2.10708 0.00000 0.00001 0.00000 0.00001 2.10710 A60 2.07213 -0.00000 -0.00003 -0.00000 -0.00003 2.07210 A61 2.08883 0.00000 0.00000 0.00000 0.00001 2.08883 A62 2.10032 0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.09403 -0.00000 -0.00001 -0.00000 -0.00001 2.09402 A64 2.09806 -0.00000 -0.00001 -0.00001 -0.00002 2.09804 A65 2.09168 0.00000 0.00001 -0.00000 0.00001 2.09169 A66 2.09345 0.00000 0.00000 0.00001 0.00001 2.09345 A67 2.08826 0.00000 0.00001 0.00000 0.00001 2.08828 A68 2.09346 -0.00000 -0.00001 -0.00000 -0.00001 2.09344 A69 2.10146 -0.00000 -0.00000 0.00000 -0.00000 2.10146 A70 2.10463 0.00000 0.00001 0.00000 0.00001 2.10464 A71 2.07862 -0.00000 -0.00000 -0.00001 -0.00001 2.07861 A72 2.09994 0.00000 -0.00000 0.00001 0.00000 2.09994 A73 3.14147 -0.00000 -0.00000 -0.00001 -0.00001 3.14146 A74 3.14156 -0.00002 0.00002 -0.00011 -0.00008 3.14148 D1 -0.00519 0.00001 -0.00010 0.00027 0.00017 -0.00502 D2 3.08229 0.00000 -0.00003 0.00011 0.00008 3.08238 D3 0.00102 -0.00001 0.00014 -0.00028 -0.00014 0.00087 D4 3.13535 -0.00000 0.00023 -0.00007 0.00017 3.13552 D5 -2.84894 -0.00000 -0.00063 -0.00019 -0.00082 -2.84976 D6 -0.77029 0.00000 -0.00075 -0.00016 -0.00091 -0.77120 D7 1.30607 -0.00001 -0.00046 -0.00032 -0.00078 1.30529 D8 0.00358 -0.00001 0.00007 -0.00021 -0.00014 0.00344 D9 3.13737 0.00000 -0.00002 0.00002 0.00000 3.13737 D10 -0.01190 0.00000 -0.00007 0.00015 0.00008 -0.01182 D11 3.13280 0.00000 -0.00000 0.00005 0.00005 3.13285 D12 -0.01313 -0.00000 0.00000 -0.00008 -0.00007 -0.01321 D13 -3.03724 -0.00001 0.00026 -0.00026 -0.00000 -3.03724 D14 0.00591 0.00001 -0.00005 0.00018 0.00013 0.00604 D15 -3.12803 -0.00000 0.00004 -0.00005 -0.00001 -3.12803 D16 0.01658 -0.00000 0.00004 -0.00005 -0.00001 0.01657 D17 -3.12795 0.00000 -0.00002 0.00004 0.00002 -3.12793 D18 3.02780 0.00000 -0.00023 0.00014 -0.00009 3.02771 D19 -0.11673 0.00000 -0.00030 0.00024 -0.00006 -0.11679 D20 1.75419 0.00000 -0.00012 0.00011 -0.00002 1.75417 D21 -0.35358 0.00000 -0.00010 0.00015 0.00005 -0.35353 D22 -2.44590 0.00000 -0.00017 0.00016 -0.00001 -2.44591 D23 -1.24467 -0.00000 0.00018 -0.00011 0.00007 -1.24460 D24 2.93074 -0.00000 0.00020 -0.00006 0.00014 2.93088 D25 0.83843 -0.00000 0.00014 -0.00006 0.00008 0.83851 D26 0.00807 -0.00000 0.00003 -0.00018 -0.00015 0.00792 D27 -3.08195 0.00000 -0.00004 -0.00003 -0.00006 -3.08201 D28 -0.00741 -0.00000 0.00007 -0.00003 0.00004 -0.00737 D29 -3.13898 0.00000 -0.00006 0.00005 -0.00001 -3.13899 D30 1.21202 0.00000 -0.00006 0.00014 0.00008 1.21211 D31 -0.88746 -0.00000 0.00003 0.00007 0.00011 -0.88735 D32 -2.94169 0.00000 -0.00007 0.00020 0.00013 -2.94156 D33 -2.99286 -0.00000 -0.00004 0.00009 0.00005 -2.99281 D34 1.19085 -0.00000 0.00005 0.00002 0.00007 1.19092 D35 -0.86339 0.00000 -0.00005 0.00014 0.00010 -0.86329 D36 -0.88918 -0.00000 -0.00004 0.00009 0.00005 -0.88913 D37 -2.98866 -0.00000 0.00006 0.00002 0.00007 -2.98859 D38 1.24029 0.00000 -0.00004 0.00014 0.00010 1.24039 D39 -0.06834 -0.00000 -0.00008 0.00014 0.00006 -0.06828 D40 -3.12120 0.00000 -0.00007 0.00024 0.00017 -3.12104 D41 1.95822 -0.00001 -0.00017 0.00020 0.00004 1.95826 D42 -1.09464 -0.00000 -0.00016 0.00030 0.00014 -1.09450 D43 -2.20687 0.00001 -0.00029 0.00023 -0.00006 -2.20693 D44 1.02346 0.00001 -0.00028 0.00032 0.00004 1.02350 D45 0.09732 0.00000 0.00030 0.00001 0.00031 0.09763 D46 -3.02992 0.00000 0.00021 0.00008 0.00029 -3.02963 D47 -1.95851 0.00000 0.00037 -0.00009 0.00028 -1.95823 D48 1.19743 0.00000 0.00028 -0.00002 0.00027 1.19770 D49 2.23073 -0.00000 0.00044 -0.00004 0.00040 2.23113 D50 -0.89652 -0.00000 0.00035 0.00003 0.00038 -0.89613 D51 -3.08472 0.00000 0.00007 0.00008 0.00015 -3.08457 D52 -0.00791 0.00000 0.00009 0.00003 0.00012 -0.00779 D53 -0.02901 0.00000 0.00006 -0.00001 0.00005 -0.02897 D54 3.04779 -0.00000 0.00008 -0.00007 0.00001 3.04781 D55 0.04542 -0.00000 -0.00020 -0.00002 -0.00022 0.04519 D56 3.13714 -0.00000 -0.00020 -0.00009 -0.00029 3.13685 D57 -3.00879 0.00000 -0.00019 0.00008 -0.00011 -3.00890 D58 0.08294 -0.00000 -0.00018 -0.00000 -0.00018 0.08275 D59 3.13679 0.00000 0.00002 0.00005 0.00007 3.13687 D60 -0.05783 0.00000 0.00011 -0.00000 0.00011 -0.05772 D61 0.05757 0.00000 0.00000 0.00011 0.00011 0.05767 D62 -3.13706 0.00000 0.00009 0.00005 0.00014 -3.13692 D63 -3.10115 -0.00000 -0.00008 -0.00002 -0.00010 -3.10126 D64 0.09159 -0.00000 -0.00016 -0.00001 -0.00017 0.09142 D65 0.09424 -0.00000 -0.00017 0.00004 -0.00014 0.09411 D66 -2.99619 0.00000 -0.00025 0.00005 -0.00021 -2.99640 D67 -0.04092 -0.00000 0.00006 -0.00005 0.00001 -0.04091 D68 3.04694 -0.00000 0.00014 -0.00007 0.00008 3.04701 D69 3.04313 -0.00000 0.00013 -0.00005 0.00008 3.04321 D70 -0.04717 0.00000 0.00012 0.00003 0.00016 -0.04701 D71 0.08932 0.00001 -0.00010 0.00028 0.00018 0.08950 D72 -3.11081 0.00000 -0.00003 0.00011 0.00008 -3.11073 D73 -3.06641 0.00001 -0.00002 0.00021 0.00019 -3.06621 D74 0.01664 0.00000 0.00006 0.00004 0.00010 0.01674 D75 0.00338 0.00001 -0.00015 0.00024 0.00009 0.00347 D76 3.13434 0.00000 -0.00001 0.00015 0.00015 3.13449 D77 -3.13028 -0.00000 -0.00026 0.00001 -0.00025 -3.13053 D78 0.00068 -0.00000 -0.00011 -0.00008 -0.00019 0.00049 D79 -3.07790 -0.00001 -0.00212 -0.00011 -0.00223 -3.08013 D80 0.06447 -0.00001 -0.00206 -0.00010 -0.00217 0.06230 D81 0.07490 -0.00000 -0.00227 -0.00002 -0.00229 0.07262 D82 -3.06591 -0.00000 -0.00222 -0.00001 -0.00222 -3.06813 D83 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13837 D84 0.00859 -0.00000 -0.00016 0.00000 -0.00016 0.00843 D85 0.00243 -0.00000 -0.00005 -0.00000 -0.00006 0.00238 D86 -3.13378 -0.00000 -0.00022 -0.00000 -0.00022 -3.13400 D87 3.13859 -0.00000 -0.00001 -0.00001 -0.00001 3.13858 D88 -0.00156 -0.00000 -0.00002 -0.00001 -0.00003 -0.00158 D89 -0.00224 0.00000 0.00005 0.00000 0.00005 -0.00219 D90 3.14080 0.00000 0.00004 0.00000 0.00004 3.14083 D91 -0.00082 -0.00000 0.00003 0.00000 0.00003 -0.00079 D92 -3.14079 -0.00000 -0.00003 -0.00000 -0.00003 -3.14082 D93 3.13550 0.00000 0.00019 0.00000 0.00019 3.13569 D94 -0.00448 0.00000 0.00013 0.00000 0.00013 -0.00434 D95 -0.00101 0.00000 0.00001 0.00000 0.00001 -0.00100 D96 3.14109 0.00000 -0.00002 0.00001 -0.00001 3.14108 D97 3.13897 0.00000 0.00006 0.00001 0.00007 3.13904 D98 -0.00211 0.00000 0.00004 0.00001 0.00004 -0.00207 D99 0.00119 -0.00000 -0.00001 -0.00000 -0.00002 0.00118 D100 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D101 -3.14091 -0.00000 0.00001 -0.00001 0.00001 -3.14090 D102 -0.00015 -0.00000 0.00003 -0.00000 0.00003 -0.00012 D103 0.00045 0.00000 -0.00001 0.00000 -0.00001 0.00043 D104 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D105 -3.14031 -0.00000 -0.00003 -0.00000 -0.00003 -3.14035 D106 -0.00019 -0.00000 -0.00002 -0.00000 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007005 0.000006 NO RMS Displacement 0.001197 0.000004 NO Predicted change in Energy=-3.532123D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232661 5.339296 7.762520 2 9 0 -0.203412 7.361394 1.436468 3 9 0 3.013600 10.099885 4.844870 4 8 0 2.771276 5.895677 5.090502 5 1 0 1.827022 5.707395 5.027233 6 7 0 4.863377 6.233389 1.516547 7 7 0 4.814770 8.237323 2.556307 8 7 0 4.708050 7.231760 3.452825 9 7 0 1.909974 7.712468 8.767252 10 7 0 -0.145573 9.180254 15.917473 11 6 0 4.909336 7.586176 1.415455 12 6 0 4.726768 6.049171 2.813774 13 6 0 4.452488 7.510220 4.841096 14 6 0 2.960256 7.288575 5.176010 15 6 0 2.067348 8.055365 4.155040 16 6 0 1.279763 7.345333 3.249858 17 6 0 0.551272 8.053685 2.311799 18 6 0 0.530179 9.446151 2.290699 19 6 0 1.345414 10.142193 3.161644 20 6 0 2.109459 9.441049 4.048065 21 6 0 2.607431 7.816535 6.502828 22 6 0 2.241803 7.100860 7.623210 23 6 0 1.785632 5.499194 9.375193 24 6 0 1.659129 6.842629 9.749062 25 6 0 1.274756 7.322407 11.081958 26 6 0 1.076954 6.440180 12.147136 27 6 0 0.711478 6.913932 13.393176 28 6 0 0.539575 8.286940 13.588343 29 6 0 0.737194 9.178149 12.529434 30 6 0 1.102113 8.694304 11.288084 31 6 0 0.161421 8.780149 14.874045 32 1 0 5.022057 8.104585 0.477900 33 1 0 4.641874 5.109719 3.331369 34 1 0 1.263150 6.266765 3.216416 35 1 0 -0.167220 9.936025 1.618304 36 1 0 2.620618 8.890301 6.623947 37 1 0 1.626148 4.625761 9.985335 38 1 0 1.210988 5.376433 12.014991 39 1 0 0.560168 6.229087 14.214281 40 1 0 0.603498 10.238511 12.685109 41 1 0 1.256616 9.372794 10.462540 42 1 0 4.732833 8.540118 5.026132 43 1 0 5.042755 6.843866 5.466770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074056 0.000000 3 F 5.637886 5.428232 0.000000 4 O 2.781968 4.934476 4.218344 0.000000 5 H 2.789594 4.444318 4.553591 0.964919 0.000000 6 N 6.836099 5.191451 5.426712 4.155008 4.671300 7 N 6.493882 5.215692 3.457004 4.010153 4.629541 8 N 5.318124 5.310835 3.610415 2.866741 3.619776 9 N 2.597222 7.637411 4.722587 4.190592 4.244401 10 N 9.322672 14.594899 11.551131 11.684166 11.599534 11 C 7.245571 5.117730 4.655475 4.575485 5.106410 12 C 5.587002 5.284466 4.844439 3.005163 3.663979 13 C 4.263246 5.769839 2.962563 2.344233 3.190282 14 C 3.319506 4.898803 2.831248 1.408258 1.951021 15 C 4.518658 3.609512 2.356124 2.456595 2.516235 16 C 5.029545 2.342744 3.624612 2.777424 2.478184 17 C 6.317067 1.347227 4.082455 4.160121 3.808700 18 C 7.050215 2.369405 3.621952 5.046512 4.811311 19 C 6.709924 3.620489 2.370207 4.877138 4.835266 20 C 5.535046 4.061376 1.373475 3.754243 3.870234 21 C 2.804281 5.811712 2.850875 2.389813 2.689774 22 C 1.767088 6.657532 4.160408 2.854368 2.975379 23 C 1.681105 8.393297 6.572525 4.414438 4.353138 24 C 2.556423 8.534482 6.041142 4.882188 4.859280 25 C 3.983588 9.758174 7.045511 6.338191 6.290703 26 C 4.666097 10.826189 8.394470 7.277588 7.196707 27 C 6.041338 12.000004 9.408697 8.614755 8.525794 28 C 6.745024 12.209698 9.265845 9.105598 9.033502 29 C 6.300530 11.280037 8.067474 8.381516 8.337678 30 C 4.996380 10.026733 6.866181 7.002031 6.974623 31 C 8.167208 13.517191 10.510041 10.528496 10.448720 32 H 8.276065 5.364393 5.204379 5.587611 6.054024 33 H 5.048972 5.668993 5.462941 2.685408 3.340145 34 H 4.739959 2.552887 4.517604 2.433999 1.977348 35 H 8.039947 2.581299 4.533784 6.084023 5.786113 36 H 3.749200 6.101036 2.186925 3.367778 3.648312 37 H 2.412031 9.160464 7.636454 5.184919 5.078686 38 H 4.373637 10.855678 8.773314 7.117067 7.022662 39 H 6.724149 12.850590 10.430161 9.393801 9.288645 40 H 7.133608 11.638764 8.203484 9.013186 8.981708 41 H 4.950947 9.362019 5.930756 6.575966 6.580507 42 H 4.897341 6.216236 2.328409 3.293163 4.058085 43 H 3.928210 6.635770 3.886630 2.490032 3.438852 6 7 8 9 10 6 N 0.000000 7 N 2.258145 0.000000 8 N 2.184043 1.351403 0.000000 9 N 7.967621 6.876711 6.025234 0.000000 10 N 15.529335 14.283378 13.517460 7.583227 0.000000 11 C 1.357337 1.316996 2.077740 7.941098 15.440263 12 C 1.317344 2.205005 1.344342 6.792996 14.326560 13 C 3.584934 2.424910 1.438801 4.681878 12.108563 14 C 4.257576 3.346967 2.455072 3.765607 11.340355 15 C 4.254295 3.183927 2.853900 4.627617 12.021531 16 C 4.133168 3.711191 3.436168 5.565392 12.878936 17 C 4.747647 4.274450 4.388201 6.605707 13.670008 18 C 5.449565 4.459768 4.869155 6.845088 13.646110 19 C 5.510096 4.003922 4.456762 6.135562 12.878646 20 C 4.927650 3.315570 3.462361 5.029763 12.084537 21 C 5.697249 4.541414 3.749278 2.371685 9.903247 22 C 6.701976 5.795275 4.846816 1.339032 8.877964 23 C 8.471710 7.947970 6.827646 2.298616 7.751205 24 C 8.855093 7.977403 7.006421 1.335475 6.838913 25 C 10.274300 9.276610 8.366564 2.431771 5.371326 26 C 11.286681 10.449162 9.455289 3.706245 4.818508 27 C 12.599830 11.663022 10.718404 4.844917 3.498975 28 C 12.986169 11.831550 11.009919 5.044891 2.586945 29 C 12.123558 10.815500 10.096581 4.204479 3.501156 30 C 10.755749 9.499294 8.748320 2.823337 4.819140 31 C 14.388090 13.178581 12.390061 6.441297 1.158909 32 H 2.146007 2.092932 3.116185 8.862967 16.316920 33 H 2.145990 3.226844 2.126544 6.617129 14.067655 34 H 3.981495 4.114954 3.585309 5.772367 13.106859 35 H 6.247142 5.346556 5.869138 7.769581 14.319144 36 H 6.178566 4.667588 4.142963 2.546775 9.700799 37 H 9.207849 8.854442 7.678739 3.330472 7.685874 38 H 11.148616 10.518490 9.433046 4.061213 5.615931 39 H 13.407090 12.571515 11.576666 5.804526 3.479701 40 H 12.606520 11.150434 10.541488 4.841216 3.482699 41 H 10.143736 8.744043 8.101391 2.461211 5.635556 42 H 4.201812 2.489665 2.046389 4.759151 11.951147 43 H 4.001140 3.234887 2.078092 4.632706 11.899355 11 12 13 14 15 11 C 0.000000 12 C 2.085908 0.000000 13 C 3.456804 2.513947 0.000000 14 C 4.246087 3.199507 1.545332 0.000000 15 C 3.975219 3.591146 2.541013 1.558086 0.000000 16 C 4.073922 3.708376 3.553225 2.556822 1.394199 17 C 4.473781 4.658844 4.681045 3.819987 2.386635 18 C 4.837621 5.424430 5.063285 4.345737 2.787999 19 C 4.720587 5.320470 4.404741 3.848184 2.421337 20 C 4.267377 4.458545 3.137958 2.574735 1.390445 21 C 5.588667 4.606983 2.501883 1.470943 2.420916 22 C 6.774030 5.514688 3.576991 2.557381 3.601349 23 C 8.801730 7.211448 5.631552 4.713254 5.819224 24 C 8.975840 7.624841 5.686533 4.775416 5.738505 25 C 10.330587 9.049883 7.005827 6.141846 7.010536 26 C 11.452922 10.029241 8.118955 7.270708 8.213604 27 C 12.709828 11.348750 9.353544 8.527554 9.406614 28 C 12.952416 11.774189 9.613975 8.810435 9.559022 29 C 11.977549 10.959072 8.700341 7.911090 8.553386 30 C 10.639159 9.588993 7.361435 6.541117 7.226356 31 C 14.321380 13.181456 10.985720 10.203438 10.911229 32 H 1.077249 3.125417 4.440176 5.195107 4.717425 33 H 3.142467 1.075956 2.842102 3.313299 3.997931 34 H 4.275392 3.493726 3.789148 2.786444 2.174130 35 H 5.597711 6.363011 6.132913 5.426543 3.868489 36 H 5.836725 5.198587 2.904983 2.185727 2.664343 37 H 9.642936 7.941739 6.539992 5.656856 6.778582 38 H 11.441630 9.872977 8.156294 7.313541 8.347985 39 H 13.585540 12.139378 10.229763 9.411337 10.334176 40 H 12.352337 11.488916 9.153515 8.404939 8.925864 41 H 9.918877 9.032832 6.729295 5.932433 6.494418 42 H 3.738736 3.331574 1.083292 2.175052 2.845803 43 H 4.120920 2.787432 1.088077 2.149212 3.470075 16 17 18 19 20 16 C 0.000000 17 C 1.382901 0.000000 18 C 2.428023 1.392785 0.000000 19 C 2.799020 2.390557 1.381169 0.000000 20 C 2.391141 2.714286 2.362729 1.364225 0.000000 21 C 3.544933 4.674265 4.971182 4.262028 2.985445 22 C 4.484584 5.654808 6.071715 5.473462 4.275004 23 C 6.417465 7.611872 8.206381 7.769132 6.634861 24 C 6.529646 7.616225 7.979977 7.374253 6.281397 25 C 7.832135 8.830282 9.074740 8.407589 7.393309 26 C 8.945501 9.980661 10.319117 9.721936 8.698634 27 C 10.168380 11.140988 11.389029 10.747455 9.781195 28 C 10.407630 11.278962 11.356963 10.621082 9.737217 29 C 9.474393 10.281004 10.244334 9.436885 8.595688 30 C 8.152567 9.015958 9.046840 8.258002 7.347806 31 C 11.765675 12.589272 12.606353 11.850626 11.019686 32 H 4.718579 4.832566 5.026232 4.987187 4.797441 33 H 4.038367 5.141934 6.065779 6.018409 5.068254 34 H 1.079214 2.125602 3.391562 3.876688 3.388799 35 H 3.386357 2.130815 1.085568 2.170822 3.366305 36 H 3.945795 4.855588 4.843134 3.896270 2.683240 37 H 7.272049 8.472849 9.145749 8.779099 7.659749 38 H 8.983810 10.087360 10.563520 10.055460 8.988897 39 H 11.044564 12.041524 12.349988 11.751161 10.773530 40 H 9.892005 10.601026 10.424825 9.552806 8.803544 41 H 7.492257 8.286866 8.204394 7.341863 6.471282 42 H 4.062801 5.008959 5.095663 4.185398 2.941153 43 H 4.396167 5.620581 6.101038 5.464696 4.166811 21 22 23 24 25 21 C 0.000000 22 C 1.378815 0.000000 23 C 3.780992 2.417203 0.000000 24 C 3.519347 2.219333 1.400214 0.000000 25 C 4.794644 3.598221 2.549146 1.467835 0.000000 26 C 6.007905 4.717974 3.011868 2.500331 1.397160 27 C 7.203209 5.972382 4.393117 3.765992 2.413683 28 C 7.396068 6.315629 5.203346 4.252001 2.784382 29 C 6.455367 5.536245 4.958142 3.746343 2.414113 30 C 5.092655 4.155629 3.786169 2.471346 1.397996 31 C 8.774326 7.728040 6.606066 5.680015 4.212417 32 H 6.497165 7.732577 9.819589 9.942649 11.273869 33 H 4.639392 5.305175 6.696090 7.286050 8.735279 34 H 3.874194 4.590567 6.228377 6.569922 7.936073 35 H 6.004124 7.064025 9.147045 8.888974 9.923257 36 H 1.080656 2.084257 4.445915 3.857948 4.913603 37 H 4.824086 3.476317 1.077308 2.229668 2.932227 38 H 6.187737 4.829489 2.704407 2.735872 2.159035 39 H 8.134972 6.857849 5.044926 4.639217 3.393734 40 H 6.935583 6.176708 5.900348 4.611588 3.394753 41 H 4.463851 3.767502 4.057950 2.659474 2.141984 42 H 2.687292 3.875759 6.070218 5.885167 7.079134 43 H 2.819629 3.544237 5.262391 5.457742 6.779170 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403409 1.397423 0.000000 29 C 2.785330 2.423508 1.398069 0.000000 30 C 2.412401 2.784552 2.402829 1.381384 0.000000 31 C 3.708058 2.445057 1.428036 2.446859 3.708286 32 H 12.430010 13.667593 13.856754 12.835578 11.514070 33 H 9.601902 10.951856 11.494742 10.789024 9.417455 34 H 8.934344 10.212228 10.591578 9.771647 8.430344 35 H 11.163566 12.188222 12.103754 10.974748 9.831466 36 H 6.236313 7.305704 7.293668 6.205233 4.909017 37 H 2.875259 4.205440 5.250384 5.290266 4.304045 38 H 1.080271 2.124338 3.375986 3.865512 3.398311 39 H 2.141195 1.079871 2.151041 3.401031 3.864405 40 H 3.865346 3.400859 2.151406 1.080036 2.141232 41 H 3.386793 3.864169 3.385833 2.140031 1.079696 42 H 8.275499 9.424606 9.537241 8.524773 7.240023 43 H 7.779320 9.032872 9.397927 8.594647 7.269145 31 32 33 34 35 31 C 0.000000 32 H 15.209575 0.000000 33 H 12.914329 4.154040 0.000000 34 H 11.976277 5.000644 3.573198 0.000000 35 H 13.310098 5.619901 7.025326 4.250105 0.000000 36 H 8.609524 6.645161 5.405492 4.509648 5.824263 37 H 6.580566 10.678283 7.321481 6.974448 10.070863 38 H 4.567392 12.452772 9.340632 8.843660 11.435927 39 H 2.664996 14.564138 11.676946 11.020373 13.150251 40 H 2.667151 13.156491 11.406377 10.289123 11.097733 41 H 4.583891 10.746160 8.971476 7.883767 8.975804 42 H 10.859872 4.578183 3.827288 4.525694 6.129630 43 H 10.773738 5.145743 2.779911 4.436503 7.177464 36 37 38 39 40 36 H 0.000000 37 H 5.520344 0.000000 38 H 6.587691 2.203490 0.000000 39 H 8.303052 4.646607 2.446929 0.000000 40 H 6.528715 6.311700 4.945494 4.291355 0.000000 41 H 4.102207 4.785248 4.287550 4.944036 2.473022 42 H 2.671533 7.040410 8.441353 10.352491 8.865431 43 H 3.375456 6.083635 7.727547 9.848375 9.128802 41 42 43 41 H 0.000000 42 H 6.506302 0.000000 43 H 6.759294 1.779744 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355742 0.0584582 0.0556797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4774472613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4422444548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.002051 -0.001077 0.000546 Rot= 1.000000 0.000018 -0.000005 -0.000074 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2045 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2961 850. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284597 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002824 -0.000018290 0.000000329 2 9 0.000004918 0.000008518 0.000009782 3 9 0.000007053 0.000014002 0.000004714 4 8 -0.000009527 -0.000011495 -0.000009077 5 1 0.000006319 0.000001199 0.000000903 6 7 0.000003221 -0.000009208 0.000008747 7 7 0.000006588 0.000004949 0.000006072 8 7 -0.000022909 -0.000004629 -0.000011019 9 7 0.000000256 -0.000011698 -0.000022772 10 7 -0.000004507 0.000000717 0.000004272 11 6 -0.000006986 -0.000002085 0.000007839 12 6 0.000006069 -0.000000049 -0.000019339 13 6 -0.000005917 -0.000009520 0.000000993 14 6 0.000047242 0.000022576 -0.000012801 15 6 -0.000008866 -0.000015899 0.000009231 16 6 -0.000005398 0.000010180 0.000000498 17 6 -0.000008892 -0.000021073 -0.000014969 18 6 0.000008555 0.000018147 0.000008043 19 6 0.000008860 -0.000003000 0.000008365 20 6 -0.000026548 0.000009854 -0.000021163 21 6 -0.000019062 0.000001835 0.000010244 22 6 -0.000007162 0.000031951 0.000016870 23 6 0.000004672 0.000014717 0.000006208 24 6 -0.000001641 -0.000017093 0.000001748 25 6 0.000000824 -0.000003926 0.000003642 26 6 0.000001334 -0.000001991 -0.000002587 27 6 0.000000881 -0.000004640 0.000003049 28 6 -0.000006070 0.000004032 0.000007316 29 6 0.000002685 0.000002070 -0.000004471 30 6 0.000003547 0.000003809 0.000004736 31 6 0.000019501 -0.000005040 -0.000006560 32 1 -0.000002946 0.000000000 0.000002180 33 1 -0.000006205 0.000001629 -0.000001583 34 1 0.000002196 0.000001158 0.000005819 35 1 -0.000002737 -0.000001607 0.000002998 36 1 0.000003600 -0.000005103 -0.000003215 37 1 0.000001152 0.000000095 -0.000001341 38 1 -0.000000425 0.000001917 0.000001445 39 1 0.000001795 0.000000330 -0.000001453 40 1 0.000003209 -0.000001892 0.000000543 41 1 0.000001818 -0.000001384 0.000001056 42 1 0.000001805 -0.000007891 -0.000002477 43 1 0.000000522 0.000003825 -0.000002818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047242 RMS 0.000010010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022316 RMS 0.000005927 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.09D-08 DEPred=-3.53D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.88D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00510 0.00670 0.01092 0.01234 Eigenvalues --- 0.01251 0.01515 0.01627 0.01690 0.01838 Eigenvalues --- 0.01856 0.01905 0.02071 0.02118 0.02123 Eigenvalues --- 0.02166 0.02182 0.02189 0.02196 0.02211 Eigenvalues --- 0.02224 0.02226 0.02242 0.02254 0.02258 Eigenvalues --- 0.02283 0.02311 0.02343 0.02386 0.02439 Eigenvalues --- 0.02507 0.02544 0.02563 0.03841 0.04562 Eigenvalues --- 0.05357 0.05581 0.06077 0.06559 0.07896 Eigenvalues --- 0.08214 0.08275 0.09319 0.11931 0.12755 Eigenvalues --- 0.15815 0.15924 0.15967 0.16001 0.16003 Eigenvalues --- 0.16004 0.16009 0.16028 0.16084 0.16177 Eigenvalues --- 0.16257 0.18468 0.20445 0.22025 0.22324 Eigenvalues --- 0.22999 0.23174 0.23625 0.23697 0.23822 Eigenvalues --- 0.23969 0.24400 0.24861 0.24986 0.25031 Eigenvalues --- 0.25200 0.25423 0.25807 0.25883 0.26642 Eigenvalues --- 0.28030 0.28496 0.32272 0.33364 0.34843 Eigenvalues --- 0.34932 0.35429 0.35458 0.35734 0.35807 Eigenvalues --- 0.35877 0.35930 0.35951 0.36039 0.36117 Eigenvalues --- 0.36317 0.36407 0.36724 0.38128 0.40042 Eigenvalues --- 0.41068 0.41394 0.42211 0.42950 0.43407 Eigenvalues --- 0.43854 0.45213 0.45515 0.46139 0.46503 Eigenvalues --- 0.47181 0.47232 0.47415 0.48053 0.49126 Eigenvalues --- 0.50031 0.50844 0.52265 0.52477 0.53771 Eigenvalues --- 0.54310 0.54700 0.55140 0.57021 0.59718 Eigenvalues --- 0.61654 0.67047 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.42538017D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30959 -0.09775 -0.21184 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058830 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33931 0.00002 -0.00001 0.00004 0.00003 3.33934 R2 3.17683 0.00000 0.00002 0.00002 0.00003 3.17686 R3 2.54589 -0.00001 0.00001 -0.00002 -0.00001 2.54588 R4 2.59549 0.00001 -0.00000 0.00001 0.00001 2.59550 R5 1.82343 -0.00001 0.00001 -0.00000 0.00001 1.82344 R6 2.66122 0.00001 -0.00005 0.00002 -0.00003 2.66119 R7 2.56500 0.00000 -0.00001 0.00000 -0.00000 2.56499 R8 2.48942 -0.00002 -0.00001 -0.00002 -0.00002 2.48940 R9 2.55378 -0.00001 0.00000 -0.00001 -0.00001 2.55377 R10 2.48876 -0.00000 0.00000 -0.00000 0.00000 2.48876 R11 2.54044 0.00000 0.00001 0.00001 0.00002 2.54045 R12 2.71894 -0.00000 -0.00001 0.00000 -0.00001 2.71893 R13 2.53040 -0.00002 0.00001 -0.00003 -0.00002 2.53038 R14 2.52368 0.00001 -0.00001 0.00002 0.00001 2.52369 R15 2.19002 0.00001 -0.00000 0.00000 0.00000 2.19002 R16 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92025 -0.00001 0.00003 -0.00004 -0.00001 2.92024 R19 2.04713 -0.00001 -0.00000 -0.00001 -0.00001 2.04712 R20 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 R21 2.94436 0.00001 0.00003 0.00003 0.00006 2.94442 R22 2.77968 0.00002 -0.00000 0.00002 0.00002 2.77970 R23 2.63465 -0.00001 -0.00000 -0.00001 -0.00001 2.63465 R24 2.62756 0.00002 -0.00002 0.00003 0.00000 2.62756 R25 2.61330 -0.00000 0.00000 -0.00001 -0.00001 2.61330 R26 2.03942 -0.00000 -0.00000 0.00000 -0.00000 2.03942 R27 2.63198 0.00001 -0.00001 0.00002 0.00001 2.63199 R28 2.61003 -0.00001 0.00000 -0.00001 -0.00001 2.61002 R29 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R30 2.57801 -0.00002 0.00001 -0.00002 -0.00001 2.57800 R31 2.60558 0.00001 0.00000 0.00001 0.00002 2.60560 R32 2.04214 -0.00001 -0.00000 -0.00001 -0.00001 2.04214 R33 2.64602 -0.00001 0.00001 -0.00003 -0.00002 2.64600 R34 2.03582 -0.00000 -0.00000 -0.00000 -0.00000 2.03581 R35 2.77381 0.00000 0.00001 0.00001 0.00002 2.77382 R36 2.64025 -0.00000 0.00000 -0.00000 0.00000 2.64025 R37 2.64183 0.00000 0.00000 0.00001 0.00001 2.64184 R38 2.61208 0.00000 -0.00000 -0.00000 -0.00001 2.61208 R39 2.04142 -0.00000 -0.00000 -0.00000 -0.00001 2.04141 R40 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R42 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R43 2.69860 -0.00001 0.00000 -0.00001 -0.00001 2.69859 R44 2.61044 -0.00000 0.00000 -0.00001 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 0.00000 2.04097 R46 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 A1 1.55298 -0.00000 0.00001 -0.00001 0.00000 1.55298 A2 1.90530 0.00000 0.00000 0.00001 0.00001 1.90531 A3 1.78874 -0.00001 0.00000 -0.00002 -0.00002 1.78872 A4 1.78488 -0.00001 -0.00001 -0.00002 -0.00002 1.78485 A5 1.91570 0.00000 0.00000 0.00001 0.00001 1.91571 A6 2.10612 -0.00001 -0.00000 -0.00002 -0.00002 2.10610 A7 2.25414 0.00001 -0.00001 0.00004 0.00003 2.25417 A8 1.95753 0.00001 0.00000 0.00002 0.00002 1.95755 A9 2.01066 0.00001 0.00001 0.00002 0.00003 2.01069 A10 2.15075 -0.00000 0.00000 -0.00001 -0.00001 2.15074 A11 2.12175 -0.00001 -0.00001 -0.00002 -0.00002 2.12173 A12 1.92467 0.00000 -0.00000 0.00001 0.00001 1.92468 A13 2.21930 -0.00000 -0.00001 -0.00000 -0.00001 2.21929 A14 2.13922 -0.00000 0.00001 -0.00001 0.00000 2.13922 A15 1.93144 -0.00001 0.00001 -0.00000 0.00001 1.93145 A16 1.87847 0.00000 0.00000 -0.00001 -0.00000 1.87847 A17 1.91766 0.00000 0.00001 -0.00000 0.00000 1.91766 A18 1.92755 0.00001 -0.00003 0.00002 -0.00000 1.92755 A19 1.88745 0.00000 -0.00002 0.00001 -0.00001 1.88744 A20 1.92156 -0.00000 0.00002 -0.00002 0.00001 1.92157 A21 1.83205 -0.00002 0.00000 -0.00004 -0.00003 1.83201 A22 1.94989 -0.00000 -0.00001 -0.00005 -0.00005 1.94983 A23 1.95799 0.00000 0.00004 0.00000 0.00004 1.95803 A24 1.91855 0.00001 -0.00005 0.00007 0.00002 1.91857 A25 1.95588 0.00002 -0.00006 0.00013 0.00007 1.95595 A26 1.85143 -0.00002 0.00007 -0.00011 -0.00005 1.85138 A27 2.09270 -0.00002 -0.00003 -0.00004 -0.00007 2.09264 A28 2.12176 0.00002 -0.00000 0.00005 0.00005 2.12181 A29 2.06541 -0.00001 0.00003 -0.00001 0.00002 2.06543 A30 2.06817 0.00000 -0.00002 0.00001 -0.00000 2.06817 A31 2.13860 -0.00001 0.00000 -0.00003 -0.00003 2.13857 A32 2.07463 0.00000 0.00002 0.00002 0.00004 2.07467 A33 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 A34 2.08911 0.00000 -0.00002 0.00000 -0.00001 2.08910 A35 2.12982 -0.00001 0.00002 -0.00002 0.00000 2.12982 A36 2.07755 0.00000 -0.00001 0.00000 -0.00001 2.07755 A37 2.06039 -0.00001 0.00002 -0.00002 0.00000 2.06040 A38 2.14404 0.00000 -0.00001 0.00001 -0.00000 2.14404 A39 2.07293 -0.00000 0.00001 0.00001 0.00002 2.07296 A40 2.04131 0.00001 0.00002 0.00002 0.00004 2.04135 A41 2.09335 -0.00001 0.00000 -0.00002 -0.00002 2.09333 A42 2.14745 0.00000 -0.00002 -0.00000 -0.00002 2.14742 A43 2.22718 0.00001 -0.00001 0.00002 0.00001 2.22719 A44 2.04295 -0.00001 0.00000 -0.00003 -0.00002 2.04293 A45 2.01297 -0.00000 0.00001 0.00001 0.00002 2.01299 A46 1.96783 -0.00001 -0.00000 -0.00001 -0.00001 1.96782 A47 2.19304 0.00000 -0.00000 -0.00001 -0.00001 2.19303 A48 2.12102 0.00001 0.00000 0.00002 0.00003 2.12105 A49 1.95134 0.00000 -0.00001 0.00000 -0.00001 1.95133 A50 2.10082 -0.00000 -0.00003 -0.00000 -0.00003 2.10079 A51 2.23101 -0.00000 0.00004 -0.00000 0.00004 2.23104 A52 1.99506 -0.00000 0.00000 -0.00000 0.00000 1.99507 A53 2.09888 0.00000 -0.00002 0.00000 -0.00002 2.09887 A54 2.18919 0.00000 0.00002 -0.00000 0.00001 2.18920 A55 2.12114 0.00000 0.00002 0.00000 0.00002 2.12116 A56 2.07943 -0.00000 -0.00001 -0.00000 -0.00001 2.07942 A57 2.08261 -0.00000 -0.00001 -0.00000 -0.00002 2.08260 A58 2.10397 0.00000 0.00001 0.00000 0.00001 2.10398 A59 2.10710 0.00000 0.00001 0.00000 0.00001 2.10711 A60 2.07210 -0.00000 -0.00001 -0.00000 -0.00002 2.07209 A61 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10033 -0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A64 2.09804 -0.00000 -0.00001 -0.00000 -0.00001 2.09803 A65 2.09169 -0.00000 0.00001 -0.00000 0.00000 2.09170 A66 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A67 2.08828 -0.00000 0.00001 -0.00000 0.00001 2.08828 A68 2.09344 0.00000 -0.00001 0.00000 -0.00001 2.09344 A69 2.10146 0.00000 -0.00000 -0.00000 -0.00000 2.10146 A70 2.10464 0.00000 0.00000 0.00000 0.00001 2.10464 A71 2.07861 -0.00000 -0.00000 -0.00001 -0.00001 2.07860 A72 2.09994 -0.00000 -0.00000 0.00000 0.00000 2.09994 A73 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14145 A74 3.14148 -0.00001 -0.00002 -0.00013 -0.00015 3.14133 D1 -0.00502 -0.00000 0.00003 -0.00012 -0.00009 -0.00511 D2 3.08238 -0.00000 0.00002 -0.00014 -0.00012 3.08225 D3 0.00087 0.00000 -0.00001 0.00012 0.00011 0.00098 D4 3.13552 0.00000 0.00010 0.00004 0.00014 3.13566 D5 -2.84976 0.00000 -0.00039 -0.00008 -0.00048 -2.85024 D6 -0.77120 0.00001 -0.00045 -0.00005 -0.00050 -0.77170 D7 1.30529 -0.00001 -0.00035 -0.00022 -0.00057 1.30472 D8 0.00344 0.00000 -0.00003 0.00010 0.00008 0.00352 D9 3.13737 0.00000 -0.00000 0.00002 0.00002 3.13739 D10 -0.01182 -0.00000 0.00001 -0.00005 -0.00004 -0.01186 D11 3.13285 -0.00000 0.00001 -0.00005 -0.00004 3.13281 D12 -0.01321 0.00000 -0.00002 0.00007 0.00005 -0.01315 D13 -3.03724 -0.00000 0.00006 -0.00013 -0.00007 -3.03731 D14 0.00604 -0.00000 0.00003 -0.00011 -0.00008 0.00596 D15 -3.12803 -0.00000 0.00001 -0.00003 -0.00002 -3.12805 D16 0.01657 0.00000 0.00001 -0.00002 -0.00001 0.01657 D17 -3.12793 0.00000 0.00000 -0.00001 -0.00001 -3.12793 D18 3.02771 0.00000 -0.00008 0.00020 0.00012 3.02783 D19 -0.11679 0.00000 -0.00008 0.00021 0.00012 -0.11667 D20 1.75417 0.00000 -0.00003 0.00020 0.00017 1.75434 D21 -0.35353 0.00000 -0.00001 0.00018 0.00017 -0.35336 D22 -2.44591 0.00000 -0.00004 0.00020 0.00016 -2.44574 D23 -1.24460 -0.00000 0.00006 -0.00004 0.00002 -1.24458 D24 2.93088 -0.00000 0.00009 -0.00007 0.00002 2.93091 D25 0.83851 -0.00000 0.00006 -0.00004 0.00002 0.83852 D26 0.00792 0.00000 -0.00004 0.00009 0.00005 0.00797 D27 -3.08201 0.00000 -0.00003 0.00011 0.00008 -3.08193 D28 -0.00737 0.00000 0.00003 0.00001 0.00004 -0.00733 D29 -3.13899 -0.00000 -0.00002 -0.00002 -0.00003 -3.13902 D30 1.21211 -0.00000 0.00001 -0.00011 -0.00010 1.21201 D31 -0.88735 -0.00000 0.00004 -0.00007 -0.00003 -0.88738 D32 -2.94156 0.00000 0.00003 -0.00006 -0.00003 -2.94159 D33 -2.99281 -0.00000 0.00001 -0.00011 -0.00010 -2.99291 D34 1.19092 -0.00000 0.00003 -0.00006 -0.00003 1.19089 D35 -0.86329 0.00000 0.00002 -0.00005 -0.00003 -0.86332 D36 -0.88913 -0.00000 0.00001 -0.00011 -0.00010 -0.88923 D37 -2.98859 0.00000 0.00004 -0.00007 -0.00003 -2.98862 D38 1.24039 0.00000 0.00002 -0.00005 -0.00003 1.24036 D39 -0.06828 0.00000 0.00000 0.00001 0.00001 -0.06827 D40 -3.12104 0.00000 0.00004 -0.00002 0.00001 -3.12102 D41 1.95826 -0.00001 -0.00003 -0.00002 -0.00005 1.95821 D42 -1.09450 -0.00001 0.00001 -0.00005 -0.00005 -1.09454 D43 -2.20693 0.00001 -0.00008 0.00011 0.00002 -2.20691 D44 1.02350 0.00001 -0.00005 0.00008 0.00003 1.02353 D45 0.09763 0.00000 0.00016 -0.00004 0.00012 0.09775 D46 -3.02963 0.00000 0.00014 0.00003 0.00016 -3.02947 D47 -1.95823 0.00001 0.00017 -0.00008 0.00009 -1.95813 D48 1.19770 0.00001 0.00015 -0.00002 0.00013 1.19783 D49 2.23113 -0.00001 0.00022 -0.00017 0.00005 2.23118 D50 -0.89613 -0.00001 0.00020 -0.00011 0.00009 -0.89605 D51 -3.08457 -0.00000 0.00006 0.00002 0.00009 -3.08448 D52 -0.00779 -0.00000 0.00006 -0.00000 0.00006 -0.00774 D53 -0.02897 0.00000 0.00003 0.00006 0.00009 -0.02888 D54 3.04781 0.00000 0.00002 0.00003 0.00006 3.04786 D55 0.04519 -0.00000 -0.00011 0.00001 -0.00011 0.04509 D56 3.13685 -0.00000 -0.00014 -0.00000 -0.00014 3.13671 D57 -3.00890 -0.00000 -0.00008 -0.00002 -0.00010 -3.00900 D58 0.08275 -0.00000 -0.00010 -0.00003 -0.00013 0.08262 D59 3.13687 0.00000 0.00003 0.00004 0.00007 3.13693 D60 -0.05772 -0.00000 0.00006 -0.00006 -0.00000 -0.05773 D61 0.05767 0.00000 0.00003 0.00006 0.00010 0.05777 D62 -3.13692 -0.00000 0.00006 -0.00004 0.00003 -3.13689 D63 -3.10126 -0.00000 -0.00005 -0.00006 -0.00011 -3.10137 D64 0.09142 0.00000 -0.00009 0.00002 -0.00007 0.09135 D65 0.09411 0.00000 -0.00008 0.00004 -0.00004 0.09406 D66 -2.99640 0.00000 -0.00012 0.00012 -0.00000 -2.99640 D67 -0.04091 0.00000 0.00001 -0.00001 0.00000 -0.04091 D68 3.04701 -0.00000 0.00006 -0.00010 -0.00004 3.04697 D69 3.04321 -0.00000 0.00006 0.00000 0.00006 3.04327 D70 -0.04701 -0.00000 0.00008 0.00001 0.00009 -0.04693 D71 0.08950 0.00000 0.00003 0.00017 0.00020 0.08970 D72 -3.11073 0.00000 0.00002 0.00014 0.00016 -3.11057 D73 -3.06621 0.00000 0.00006 0.00011 0.00016 -3.06605 D74 0.01674 0.00000 0.00004 0.00008 0.00013 0.01687 D75 0.00347 -0.00000 -0.00001 -0.00010 -0.00011 0.00336 D76 3.13449 -0.00000 0.00004 -0.00008 -0.00003 3.13446 D77 -3.13053 -0.00000 -0.00013 -0.00001 -0.00015 -3.13068 D78 0.00049 -0.00000 -0.00009 0.00001 -0.00007 0.00042 D79 -3.08013 -0.00000 -0.00117 0.00001 -0.00116 -3.08129 D80 0.06230 -0.00000 -0.00114 0.00001 -0.00113 0.06117 D81 0.07262 -0.00000 -0.00122 -0.00002 -0.00124 0.07138 D82 -3.06813 -0.00000 -0.00119 -0.00002 -0.00121 -3.06934 D83 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13837 D84 0.00843 -0.00000 -0.00009 0.00001 -0.00008 0.00835 D85 0.00238 0.00000 -0.00003 0.00000 -0.00003 0.00235 D86 -3.13400 -0.00000 -0.00012 0.00000 -0.00011 -3.13411 D87 3.13858 -0.00000 -0.00000 -0.00000 -0.00001 3.13857 D88 -0.00158 -0.00000 -0.00001 -0.00000 -0.00001 -0.00159 D89 -0.00219 -0.00000 0.00003 -0.00000 0.00002 -0.00217 D90 3.14083 0.00000 0.00002 0.00000 0.00002 3.14085 D91 -0.00079 -0.00000 0.00001 -0.00000 0.00001 -0.00078 D92 -3.14082 -0.00000 -0.00002 -0.00000 -0.00002 -3.14084 D93 3.13569 0.00000 0.00010 -0.00000 0.00010 3.13578 D94 -0.00434 0.00000 0.00007 -0.00000 0.00007 -0.00428 D95 -0.00100 0.00000 0.00000 0.00000 0.00001 -0.00099 D96 3.14108 0.00000 -0.00001 0.00001 -0.00000 3.14108 D97 3.13904 0.00000 0.00004 0.00000 0.00004 3.13908 D98 -0.00207 0.00000 0.00002 0.00001 0.00003 -0.00204 D99 0.00118 -0.00000 -0.00001 -0.00000 -0.00001 0.00117 D100 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D101 -3.14090 -0.00000 0.00001 -0.00000 0.00000 -3.14090 D102 -0.00012 -0.00000 0.00002 -0.00000 0.00001 -0.00011 D103 0.00043 0.00000 -0.00001 -0.00000 -0.00001 0.00042 D104 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 D105 -3.14035 -0.00000 -0.00002 0.00000 -0.00002 -3.14036 D106 -0.00021 -0.00000 -0.00001 -0.00000 -0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003568 0.000006 NO RMS Displacement 0.000588 0.000004 NO Predicted change in Energy=-2.163558D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233386 5.339321 7.762676 2 9 0 -0.203585 7.361054 1.436670 3 9 0 3.013203 10.100110 4.844867 4 8 0 2.771402 5.895774 5.090423 5 1 0 1.827129 5.707405 5.027651 6 7 0 4.863405 6.233446 1.516453 7 7 0 4.814801 8.237410 2.556197 8 7 0 4.707995 7.231856 3.452706 9 7 0 1.909920 7.712448 8.767242 10 7 0 -0.146082 9.180263 15.917320 11 6 0 4.909352 7.586231 1.415361 12 6 0 4.726719 6.049252 2.813662 13 6 0 4.452502 7.510362 4.840975 14 6 0 2.960308 7.288662 5.175998 15 6 0 2.067245 8.055404 4.155077 16 6 0 1.279694 7.345235 3.249977 17 6 0 0.551132 8.053455 2.311878 18 6 0 0.529937 9.445922 2.290663 19 6 0 1.345101 10.142084 3.161569 20 6 0 2.109186 9.441091 4.048066 21 6 0 2.607453 7.816598 6.502829 22 6 0 2.241976 7.100893 7.623251 23 6 0 1.786400 5.499186 9.375383 24 6 0 1.659373 6.842596 9.749124 25 6 0 1.274858 7.322371 11.081990 26 6 0 1.076011 6.440083 12.146924 27 6 0 0.710415 6.913850 13.392920 28 6 0 0.539425 8.286943 13.588303 29 6 0 0.738071 9.178213 12.529637 30 6 0 1.103103 8.694352 11.288329 31 6 0 0.161147 8.780164 14.873959 32 1 0 5.022110 8.104635 0.477809 33 1 0 4.641773 5.109807 3.331258 34 1 0 1.263204 6.266664 3.216639 35 1 0 -0.167509 9.935694 1.618246 36 1 0 2.620454 8.890368 6.623891 37 1 0 1.627359 4.625728 9.985601 38 1 0 1.209235 5.376258 12.014613 39 1 0 0.558281 6.228948 14.213826 40 1 0 0.605081 10.238641 12.685472 41 1 0 1.258392 9.372891 10.462974 42 1 0 4.732806 8.540277 5.025946 43 1 0 5.042834 6.844061 5.466644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074220 0.000000 3 F 5.637982 5.428257 0.000000 4 O 2.782093 4.934319 4.218437 0.000000 5 H 2.789426 4.444490 4.553684 0.964922 0.000000 6 N 6.836064 5.191556 5.427033 4.154968 4.671638 7 N 6.493847 5.215893 3.457372 4.010117 4.629815 8 N 5.318009 5.310811 3.610723 2.866640 3.619916 9 N 2.597213 7.637256 4.722625 4.190639 4.244007 10 N 9.322710 14.594590 11.551035 11.684232 11.599104 11 C 7.245537 5.117938 4.655801 4.575430 5.106733 12 C 5.586900 5.284395 4.844727 3.005073 3.664182 13 C 4.263125 5.769812 2.962835 2.344188 3.190311 14 C 3.319526 4.898779 2.831376 1.408242 1.951018 15 C 4.518792 3.609505 2.356156 2.456564 2.516374 16 C 5.029680 2.342744 3.624647 2.777296 2.478366 17 C 6.317255 1.347222 4.082478 4.159988 3.808877 18 C 7.050449 2.369395 3.621951 5.046421 4.811477 19 C 6.710125 3.620474 2.370194 4.877085 4.835389 20 C 5.535185 4.061386 1.373479 3.754239 3.870343 21 C 2.804290 5.811663 2.850947 2.389840 2.689564 22 C 1.767102 6.657495 4.160470 2.854439 2.975071 23 C 1.681123 8.393435 6.572604 4.414566 4.352906 24 C 2.556424 8.534419 6.041191 4.882271 4.858921 25 C 3.983605 9.758047 7.045522 6.338272 6.290321 26 C 4.666136 10.825669 8.394555 7.277694 7.196183 27 C 6.041376 11.999471 9.408735 8.614848 8.525274 28 C 6.745065 12.209485 9.265787 9.105678 9.033103 29 C 6.300553 11.280190 8.067329 8.381571 8.337406 30 C 4.996398 10.026979 6.866064 7.002092 6.974393 31 C 8.167247 13.516939 10.509956 10.528567 10.448308 32 H 8.276064 5.364720 5.204693 5.587572 6.054393 33 H 5.048809 5.668781 5.463184 2.685274 3.340224 34 H 4.740008 2.552929 4.517625 2.433780 1.977510 35 H 8.040209 2.581287 4.533768 6.083927 5.786281 36 H 3.749212 6.100923 2.186928 3.367775 3.648096 37 H 2.412028 9.160709 7.636529 5.185038 5.078505 38 H 4.373696 10.854877 8.773502 7.117210 7.022044 39 H 6.724191 12.849818 10.430241 9.393902 9.288046 40 H 7.133627 11.639158 8.203251 9.013224 8.981521 41 H 4.950950 9.362641 5.930543 6.576005 6.580425 42 H 4.897235 6.216223 2.328712 3.293123 4.058094 43 H 3.927977 6.635728 3.886884 2.490019 3.438816 6 7 8 9 10 6 N 0.000000 7 N 2.258164 0.000000 8 N 2.184045 1.351398 0.000000 9 N 7.967714 6.876845 6.025321 0.000000 10 N 15.529445 14.283520 13.517580 7.583221 0.000000 11 C 1.357335 1.316997 2.077715 7.941202 15.440375 12 C 1.317332 2.205013 1.344350 6.793062 14.326663 13 C 3.584941 2.424885 1.438796 4.682002 12.108715 14 C 4.257644 3.347032 2.455071 3.765627 11.340362 15 C 4.254454 3.184118 2.853965 4.627574 12.021418 16 C 4.133299 3.711373 3.436161 5.565272 12.878733 17 C 4.747719 4.274623 4.388169 6.605628 13.669816 18 C 5.449619 4.459941 4.869148 6.845097 13.646001 19 C 5.510202 4.004133 4.456820 6.135611 12.878584 20 C 4.927857 3.315851 3.462511 5.029765 12.084430 21 C 5.697336 4.541516 3.749327 2.371701 9.903241 22 C 6.702040 5.795354 4.846839 1.339021 8.877961 23 C 8.471710 7.947979 6.827588 2.298613 7.751243 24 C 8.855154 7.977495 7.006461 1.335480 6.838933 25 C 10.274382 9.276726 8.366636 2.431773 5.371336 26 C 11.286894 10.449449 9.455562 3.706288 4.818504 27 C 12.600030 11.663291 10.718658 4.844943 3.498973 28 C 12.986270 11.831680 11.010018 5.044891 2.586941 29 C 12.123541 10.815467 10.096498 4.204439 3.501161 30 C 10.755719 9.499243 8.748207 2.823290 4.819143 31 C 14.388189 13.178708 12.390162 6.441290 1.158910 32 H 2.146000 2.092917 3.116155 8.863083 16.317036 33 H 2.145973 3.226849 2.126552 6.617151 14.067733 34 H 3.981606 4.115078 3.585235 5.772151 13.106580 35 H 6.247167 5.346712 5.869116 7.769600 14.319032 36 H 6.178672 4.667724 4.143055 2.546824 9.700803 37 H 9.207780 8.854382 7.678603 3.330477 7.685973 38 H 11.148950 10.518932 9.433494 4.061301 5.615912 39 H 13.407364 12.571881 11.577032 5.804565 3.479695 40 H 12.606423 11.150286 10.541282 4.841154 3.482707 41 H 10.143593 8.743825 8.101089 2.461110 5.635560 42 H 4.201794 2.489601 2.046379 4.759336 11.951366 43 H 4.001132 3.234830 2.078088 4.632838 11.899551 11 12 13 14 15 11 C 0.000000 12 C 2.085882 0.000000 13 C 3.456776 2.513967 0.000000 14 C 4.246141 3.199527 1.545327 0.000000 15 C 3.975392 3.591217 2.541058 1.558119 0.000000 16 C 4.074103 3.708359 3.553203 2.556799 1.394196 17 C 4.473938 4.658771 4.681022 3.819977 2.386626 18 C 4.837756 5.424378 5.063299 4.345760 2.787991 19 C 4.720754 5.320494 4.404805 3.848225 2.421319 20 C 4.267619 4.458677 3.138080 2.574799 1.390446 21 C 5.588751 4.607033 2.501948 1.470953 2.420907 22 C 6.774093 5.514711 3.577031 2.557402 3.601368 23 C 8.801734 7.211395 5.631499 4.713291 5.819340 24 C 8.975910 7.624869 5.686599 4.775446 5.738521 25 C 10.330677 9.049940 7.005929 6.141874 7.010516 26 C 11.453148 10.029467 8.119303 7.270796 8.213491 27 C 12.710039 11.348962 9.353866 8.527621 9.406481 28 C 12.952520 11.774275 9.614104 8.810454 9.558953 29 C 11.977525 10.959008 8.700244 7.911052 8.553400 30 C 10.639124 9.588906 7.361296 6.541082 7.226417 31 C 14.321480 13.181543 10.985850 10.203447 10.911138 32 H 1.077247 3.125390 4.440138 5.195172 4.717621 33 H 3.142441 1.075955 2.842135 3.313276 3.997926 34 H 4.275541 3.493651 3.789047 2.786347 2.174106 35 H 5.597826 6.362933 6.132921 5.426566 3.868479 36 H 5.836832 5.198667 2.905100 2.185717 2.664254 37 H 9.642877 7.941610 6.539857 5.656877 6.778731 38 H 11.441984 9.873354 8.156854 7.313700 8.347833 39 H 13.585829 12.139683 10.230216 9.411433 10.333990 40 H 12.352224 11.488755 9.153267 8.404860 8.925922 41 H 9.918718 9.032599 6.728910 5.932339 6.494581 42 H 3.738676 3.331582 1.083287 2.175042 2.845827 43 H 4.120865 2.787465 1.088077 2.149200 3.470114 16 17 18 19 20 16 C 0.000000 17 C 1.382898 0.000000 18 C 2.428024 1.392789 0.000000 19 C 2.799010 2.390550 1.381162 0.000000 20 C 2.391154 2.714298 2.362735 1.364220 0.000000 21 C 3.544880 4.674252 4.971228 4.262093 2.985483 22 C 4.484553 5.654822 6.071798 5.473557 4.275056 23 C 6.417573 7.612048 8.206623 7.769345 6.634991 24 C 6.529603 7.616233 7.980073 7.374365 6.281446 25 C 7.832048 8.830240 9.074789 8.407662 7.393319 26 C 8.945192 9.980311 10.318873 9.721822 8.698563 27 C 10.168061 11.140627 11.388769 10.747319 9.781095 28 C 10.407487 11.278848 11.356935 10.621084 9.737162 29 C 9.474452 10.281178 10.244587 9.437066 8.595702 30 C 8.152693 9.016213 9.047174 8.258251 7.347872 31 C 11.765506 12.589125 12.606291 11.850597 11.019603 32 H 4.718822 4.832812 5.026442 4.987401 4.797705 33 H 4.038233 5.141746 6.065635 6.018360 5.068316 34 H 1.079212 2.125620 3.391576 3.876676 3.388797 35 H 3.386358 2.130819 1.085566 2.170813 3.366304 36 H 3.945678 4.855510 4.843115 3.896279 2.683200 37 H 7.272223 8.473111 9.146074 8.779366 7.659909 38 H 8.983356 10.086801 10.563087 10.055245 8.988807 39 H 11.044117 12.040982 12.349556 11.750920 10.773386 40 H 9.892192 10.601387 10.425262 9.553098 8.803590 41 H 7.492608 8.287430 8.205038 7.342322 6.471441 42 H 4.062779 5.008948 5.095691 4.185479 2.941274 43 H 4.396136 5.620549 6.101047 5.464756 4.166919 21 22 23 24 25 21 C 0.000000 22 C 1.378823 0.000000 23 C 3.781017 2.417226 0.000000 24 C 3.519370 2.219342 1.400204 0.000000 25 C 4.794662 3.598228 2.549154 1.467845 0.000000 26 C 6.007988 4.718026 3.011874 2.500355 1.397160 27 C 7.203268 5.972416 4.393134 3.766013 2.413687 28 C 7.396073 6.315634 5.203386 4.252025 2.784396 29 C 6.455307 5.536209 4.958180 3.746352 2.414119 30 C 5.092595 4.155591 3.786204 2.471353 1.398001 31 C 8.774320 7.728038 6.606104 5.680034 4.212427 32 H 6.497261 7.732656 9.819623 9.942737 11.273974 33 H 4.639400 5.305153 6.695985 7.286032 8.735296 34 H 3.874061 4.590442 6.228393 6.569780 7.935893 35 H 6.004177 7.064121 9.147324 8.889090 9.923323 36 H 1.080651 2.084271 4.445950 3.857995 4.913644 37 H 4.824100 3.476334 1.077307 2.229675 2.932270 38 H 6.187895 4.829595 2.704398 2.735912 2.159039 39 H 8.135061 6.857901 5.044935 4.639239 3.393738 40 H 6.935478 6.176647 5.900393 4.611593 3.394758 41 H 4.463716 3.767418 4.057984 2.659466 2.141981 42 H 2.687381 3.875829 6.070185 5.885280 7.079292 43 H 2.819678 3.544251 5.262251 5.457787 6.779272 26 27 28 29 30 26 C 0.000000 27 C 1.382252 0.000000 28 C 2.403411 1.397425 0.000000 29 C 2.785323 2.423502 1.398069 0.000000 30 C 2.412394 2.784546 2.402831 1.381382 0.000000 31 C 3.708055 2.445056 1.428032 2.446862 3.708287 32 H 12.430232 13.667801 13.856866 12.835579 11.514066 33 H 9.602097 10.952041 11.494799 10.788928 9.417331 34 H 8.933931 10.211813 10.591354 9.771633 8.430390 35 H 11.163275 12.187914 12.103735 10.975076 9.831881 36 H 6.236433 7.305795 7.293684 6.205163 4.908946 37 H 2.875272 4.205486 5.250481 5.290375 4.304142 38 H 1.080268 2.124321 3.375979 3.865502 3.398308 39 H 2.141193 1.079871 2.151041 3.401026 3.864399 40 H 3.865339 3.400855 2.151404 1.080036 2.141230 41 H 3.386785 3.864162 3.385834 2.140030 1.079694 42 H 8.275947 9.425028 9.537430 8.524684 7.239884 43 H 7.779783 9.033304 9.398081 8.594481 7.268911 31 32 33 34 35 31 C 0.000000 32 H 15.209682 0.000000 33 H 12.914390 4.154012 0.000000 34 H 11.976031 5.000870 3.572980 0.000000 35 H 13.310042 5.620100 7.025154 4.250127 0.000000 36 H 8.609527 6.645273 5.405535 4.509470 5.824254 37 H 6.580665 10.678260 7.321291 6.974535 10.071243 38 H 4.567376 12.453108 9.340983 8.843081 11.435399 39 H 2.664994 14.564413 11.677229 11.019822 13.149730 40 H 2.667153 13.156411 11.406188 10.289243 11.098296 41 H 4.583891 10.746049 8.971205 7.884037 8.976590 42 H 10.860063 4.578103 3.827320 4.525599 6.129657 43 H 10.773900 5.145673 2.779992 4.436385 7.177467 36 37 38 39 40 36 H 0.000000 37 H 5.520371 0.000000 38 H 6.587898 2.203409 0.000000 39 H 8.303182 4.646626 2.446909 0.000000 40 H 6.528578 6.311826 4.945485 4.291351 0.000000 41 H 4.102024 4.785350 4.287549 4.944029 2.473021 42 H 2.671708 7.040289 8.442040 10.353069 8.865150 43 H 3.375577 6.083374 7.728313 9.848999 9.128433 41 42 43 41 H 0.000000 42 H 6.505849 0.000000 43 H 6.758720 1.779742 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355590 0.0584581 0.0556795 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4623038182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4271014088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.001050 -0.000511 0.000251 Rot= 1.000000 0.000008 -0.000002 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2050 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1927 1811. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284600 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001430 -0.000014841 0.000006564 2 9 0.000006185 0.000006145 0.000005763 3 9 0.000008768 0.000003676 0.000002865 4 8 -0.000011438 -0.000022636 0.000002132 5 1 0.000008791 0.000002515 -0.000002005 6 7 -0.000005925 -0.000001413 0.000002983 7 7 -0.000003173 -0.000005323 -0.000001576 8 7 -0.000018997 -0.000009774 -0.000007011 9 7 0.000004894 -0.000006892 -0.000020479 10 7 0.000000675 0.000001270 0.000005621 11 6 0.000005736 0.000009607 -0.000004966 12 6 0.000007496 -0.000000199 -0.000001420 13 6 -0.000012999 -0.000010599 0.000005731 14 6 0.000035858 0.000032246 -0.000013393 15 6 -0.000000590 -0.000017727 0.000016538 16 6 -0.000003647 0.000012320 -0.000004052 17 6 -0.000014195 -0.000017113 -0.000012377 18 6 0.000006676 0.000014707 0.000008611 19 6 0.000007195 -0.000000899 0.000007917 20 6 -0.000018201 0.000010940 -0.000018759 21 6 -0.000014727 -0.000003775 0.000003097 22 6 -0.000010574 0.000024025 0.000014729 23 6 0.000000596 0.000011500 -0.000006478 24 6 -0.000000548 -0.000012916 0.000008884 25 6 0.000001161 -0.000000683 0.000001912 26 6 0.000002363 -0.000003819 -0.000005642 27 6 0.000000358 -0.000001399 0.000006225 28 6 -0.000000152 0.000001023 0.000004588 29 6 0.000002165 0.000004381 -0.000001606 30 6 0.000003311 -0.000000251 0.000001642 31 6 0.000008791 -0.000005127 -0.000007344 32 1 -0.000002290 -0.000000010 -0.000000278 33 1 -0.000005363 0.000001734 0.000000183 34 1 0.000000403 0.000001874 0.000004210 35 1 -0.000003349 -0.000001522 0.000001891 36 1 0.000002354 -0.000001780 -0.000001589 37 1 0.000000547 -0.000000826 -0.000001234 38 1 -0.000000171 0.000001594 0.000001235 39 1 0.000002078 0.000000100 -0.000001762 40 1 0.000003494 -0.000002179 0.000000265 41 1 0.000001701 -0.000000519 0.000001244 42 1 0.000002578 -0.000001979 -0.000001502 43 1 0.000000736 0.000004542 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035858 RMS 0.000008834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020390 RMS 0.000004172 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.47D-08 DEPred=-2.16D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.67D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00514 0.00633 0.01125 0.01235 Eigenvalues --- 0.01250 0.01505 0.01578 0.01645 0.01838 Eigenvalues --- 0.01856 0.01900 0.02074 0.02118 0.02123 Eigenvalues --- 0.02157 0.02182 0.02188 0.02195 0.02223 Eigenvalues --- 0.02225 0.02230 0.02254 0.02254 0.02258 Eigenvalues --- 0.02279 0.02316 0.02353 0.02381 0.02458 Eigenvalues --- 0.02509 0.02557 0.02570 0.04014 0.04927 Eigenvalues --- 0.05351 0.05579 0.06117 0.06574 0.07664 Eigenvalues --- 0.08055 0.08273 0.09316 0.11928 0.12760 Eigenvalues --- 0.15827 0.15931 0.15962 0.16001 0.16003 Eigenvalues --- 0.16005 0.16011 0.16020 0.16080 0.16155 Eigenvalues --- 0.16278 0.17774 0.20162 0.22014 0.22165 Eigenvalues --- 0.22999 0.23226 0.23625 0.23691 0.23838 Eigenvalues --- 0.23929 0.24342 0.24793 0.24981 0.25035 Eigenvalues --- 0.25136 0.25203 0.25837 0.25858 0.26361 Eigenvalues --- 0.28004 0.28683 0.32253 0.33731 0.34899 Eigenvalues --- 0.35321 0.35470 0.35479 0.35807 0.35810 Eigenvalues --- 0.35878 0.35940 0.36018 0.36062 0.36134 Eigenvalues --- 0.36318 0.36438 0.36920 0.38533 0.40098 Eigenvalues --- 0.41152 0.41370 0.42218 0.42948 0.43440 Eigenvalues --- 0.43991 0.45411 0.46033 0.46169 0.46587 Eigenvalues --- 0.47208 0.47224 0.47784 0.47825 0.49152 Eigenvalues --- 0.50142 0.50895 0.52353 0.52502 0.53967 Eigenvalues --- 0.54441 0.54653 0.55229 0.56563 0.57292 Eigenvalues --- 0.61515 0.71104 1.28980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.51688130D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56562 -0.56562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043060 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33934 0.00001 0.00002 0.00004 0.00005 3.33939 R2 3.17686 -0.00001 0.00002 -0.00000 0.00001 3.17688 R3 2.54588 -0.00001 -0.00000 -0.00002 -0.00002 2.54586 R4 2.59550 0.00001 0.00000 0.00002 0.00002 2.59552 R5 1.82344 -0.00001 0.00000 -0.00001 -0.00001 1.82343 R6 2.66119 0.00002 -0.00002 0.00003 0.00001 2.66121 R7 2.56499 0.00000 -0.00000 0.00000 0.00000 2.56499 R8 2.48940 0.00000 -0.00001 -0.00000 -0.00002 2.48938 R9 2.55377 0.00000 -0.00001 -0.00000 -0.00001 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54045 -0.00000 0.00001 -0.00000 0.00001 2.54046 R12 2.71893 0.00000 -0.00001 0.00000 -0.00000 2.71893 R13 2.53038 -0.00002 -0.00001 -0.00002 -0.00004 2.53035 R14 2.52369 0.00001 0.00001 0.00001 0.00001 2.52371 R15 2.19002 0.00001 0.00000 0.00000 0.00000 2.19002 R16 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92024 -0.00002 -0.00001 -0.00006 -0.00007 2.92018 R19 2.04712 -0.00000 -0.00001 -0.00000 -0.00001 2.04711 R20 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05616 R21 2.94442 -0.00000 0.00003 -0.00001 0.00002 2.94444 R22 2.77970 0.00001 0.00001 0.00001 0.00002 2.77972 R23 2.63465 -0.00000 -0.00000 0.00000 0.00000 2.63465 R24 2.62756 0.00001 0.00000 0.00001 0.00001 2.62758 R25 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61329 R26 2.03942 -0.00000 -0.00000 -0.00000 -0.00000 2.03941 R27 2.63199 0.00001 0.00000 0.00002 0.00002 2.63201 R28 2.61002 -0.00000 -0.00001 -0.00000 -0.00001 2.61001 R29 2.05142 -0.00000 -0.00000 0.00000 -0.00000 2.05142 R30 2.57800 -0.00001 -0.00001 -0.00001 -0.00002 2.57798 R31 2.60560 0.00000 0.00001 0.00000 0.00001 2.60561 R32 2.04214 -0.00000 -0.00001 -0.00000 -0.00001 2.04213 R33 2.64600 -0.00001 -0.00001 -0.00001 -0.00002 2.64598 R34 2.03581 -0.00000 -0.00000 -0.00000 -0.00000 2.03581 R35 2.77382 -0.00000 0.00001 -0.00000 0.00001 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 0.00000 0.00000 0.00000 0.00001 2.64184 R38 2.61208 0.00000 -0.00000 0.00000 0.00000 2.61208 R39 2.04141 -0.00000 -0.00000 -0.00000 -0.00001 2.04141 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69859 -0.00000 -0.00000 -0.00001 -0.00001 2.69858 R44 2.61043 -0.00000 -0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 A1 1.55298 -0.00000 0.00000 -0.00001 -0.00001 1.55297 A2 1.90531 0.00000 0.00001 -0.00001 0.00000 1.90531 A3 1.78872 0.00000 -0.00001 0.00001 -0.00000 1.78872 A4 1.78485 0.00000 -0.00001 0.00000 -0.00001 1.78484 A5 1.91571 -0.00000 0.00000 0.00000 0.00001 1.91571 A6 2.10610 -0.00000 -0.00001 -0.00002 -0.00003 2.10607 A7 2.25417 0.00001 0.00002 0.00003 0.00005 2.25422 A8 1.95755 0.00000 0.00001 0.00001 0.00002 1.95757 A9 2.01069 -0.00001 0.00002 -0.00001 0.00001 2.01069 A10 2.15074 0.00000 -0.00000 0.00001 0.00000 2.15075 A11 2.12173 0.00000 -0.00001 0.00000 -0.00001 2.12172 A12 1.92468 -0.00000 0.00000 -0.00001 -0.00000 1.92467 A13 2.21929 0.00000 -0.00001 0.00001 0.00001 2.21929 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93145 -0.00001 0.00000 -0.00002 -0.00002 1.93143 A16 1.87847 0.00000 -0.00000 -0.00002 -0.00002 1.87844 A17 1.91766 0.00000 0.00000 0.00002 0.00002 1.91769 A18 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A19 1.88744 0.00000 -0.00001 0.00003 0.00002 1.88746 A20 1.92157 -0.00000 0.00000 -0.00001 -0.00001 1.92156 A21 1.83201 -0.00001 -0.00002 -0.00001 -0.00003 1.83199 A22 1.94983 0.00001 -0.00003 0.00003 0.00000 1.94984 A23 1.95803 -0.00000 0.00002 -0.00002 0.00000 1.95803 A24 1.91857 0.00000 0.00001 0.00002 0.00004 1.91861 A25 1.95595 0.00002 0.00004 0.00009 0.00013 1.95608 A26 1.85138 -0.00001 -0.00003 -0.00011 -0.00014 1.85124 A27 2.09264 0.00000 -0.00004 0.00004 0.00001 2.09264 A28 2.12181 0.00000 0.00003 -0.00003 -0.00000 2.12181 A29 2.06543 -0.00001 0.00001 -0.00002 -0.00001 2.06542 A30 2.06817 0.00000 -0.00000 0.00001 0.00001 2.06818 A31 2.13857 -0.00001 -0.00002 -0.00001 -0.00003 2.13854 A32 2.07467 0.00000 0.00002 0.00000 0.00002 2.07469 A33 2.06305 0.00000 0.00001 0.00001 0.00001 2.06307 A34 2.08910 0.00000 -0.00001 0.00001 -0.00000 2.08910 A35 2.12982 -0.00001 0.00000 -0.00002 -0.00002 2.12980 A36 2.07755 0.00000 -0.00000 0.00001 0.00001 2.07756 A37 2.06040 -0.00001 0.00000 -0.00002 -0.00002 2.06038 A38 2.14404 0.00000 -0.00000 0.00001 0.00001 2.14405 A39 2.07296 -0.00000 0.00001 -0.00002 -0.00000 2.07295 A40 2.04135 -0.00000 0.00002 -0.00003 -0.00001 2.04134 A41 2.09333 -0.00000 -0.00001 0.00001 -0.00000 2.09333 A42 2.14742 0.00001 -0.00001 0.00002 0.00001 2.14743 A43 2.22719 0.00000 0.00000 0.00001 0.00001 2.22720 A44 2.04293 -0.00000 -0.00001 -0.00002 -0.00004 2.04289 A45 2.01299 -0.00000 0.00001 0.00001 0.00002 2.01301 A46 1.96782 -0.00000 -0.00001 -0.00001 -0.00001 1.96781 A47 2.19303 -0.00000 -0.00001 -0.00002 -0.00002 2.19300 A48 2.12105 0.00000 0.00002 0.00002 0.00003 2.12108 A49 1.95133 0.00000 -0.00000 0.00001 0.00001 1.95134 A50 2.10079 -0.00000 -0.00002 -0.00000 -0.00002 2.10077 A51 2.23104 -0.00000 0.00002 -0.00001 0.00001 2.23105 A52 1.99507 -0.00000 0.00000 -0.00000 -0.00000 1.99506 A53 2.09887 -0.00000 -0.00001 -0.00000 -0.00001 2.09886 A54 2.18920 0.00000 0.00001 0.00001 0.00001 2.18922 A55 2.12116 0.00000 0.00001 0.00000 0.00002 2.12118 A56 2.07942 -0.00000 -0.00000 -0.00000 -0.00001 2.07942 A57 2.08260 0.00000 -0.00001 0.00000 -0.00001 2.08259 A58 2.10398 -0.00000 0.00001 -0.00000 0.00000 2.10399 A59 2.10711 0.00000 0.00001 0.00000 0.00001 2.10711 A60 2.07209 -0.00000 -0.00001 -0.00000 -0.00001 2.07207 A61 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.09402 0.00000 -0.00000 0.00000 -0.00000 2.09402 A64 2.09803 0.00000 -0.00001 -0.00000 -0.00001 2.09802 A65 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09346 0.00000 0.00001 0.00000 0.00001 2.09347 A67 2.08828 -0.00000 0.00000 -0.00000 0.00000 2.08828 A68 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A69 2.10146 0.00000 -0.00000 0.00000 0.00000 2.10146 A70 2.10464 0.00000 0.00000 0.00000 0.00001 2.10465 A71 2.07860 -0.00000 -0.00001 -0.00000 -0.00001 2.07859 A72 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A73 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 A74 3.14133 -0.00000 -0.00008 0.00001 -0.00007 3.14125 D1 -0.00511 0.00000 -0.00005 0.00009 0.00004 -0.00507 D2 3.08225 -0.00000 -0.00007 0.00001 -0.00006 3.08219 D3 0.00098 -0.00000 0.00006 -0.00009 -0.00003 0.00095 D4 3.13566 0.00000 0.00008 -0.00002 0.00006 3.13572 D5 -2.85024 0.00001 -0.00027 0.00004 -0.00023 -2.85046 D6 -0.77170 0.00001 -0.00028 0.00008 -0.00020 -0.77189 D7 1.30472 -0.00001 -0.00032 -0.00005 -0.00037 1.30435 D8 0.00352 -0.00000 0.00004 -0.00010 -0.00005 0.00346 D9 3.13739 0.00000 0.00001 0.00000 0.00001 3.13740 D10 -0.01186 0.00000 -0.00002 0.00007 0.00005 -0.01180 D11 3.13281 -0.00000 -0.00002 0.00001 -0.00001 3.13280 D12 -0.01315 -0.00000 0.00003 -0.00003 0.00000 -0.01315 D13 -3.03731 -0.00000 -0.00004 -0.00020 -0.00024 -3.03755 D14 0.00596 0.00000 -0.00005 0.00008 0.00003 0.00599 D15 -3.12805 -0.00000 -0.00001 -0.00002 -0.00003 -3.12808 D16 0.01657 -0.00000 -0.00000 -0.00003 -0.00004 0.01653 D17 -3.12793 0.00000 -0.00001 0.00003 0.00003 -3.12791 D18 3.02783 0.00000 0.00007 0.00015 0.00022 3.02806 D19 -0.11667 0.00000 0.00007 0.00022 0.00029 -0.11638 D20 1.75434 0.00000 0.00010 0.00011 0.00020 1.75454 D21 -0.35336 0.00000 0.00010 0.00013 0.00022 -0.35314 D22 -2.44574 0.00000 0.00009 0.00014 0.00024 -2.44551 D23 -1.24458 -0.00000 0.00001 -0.00010 -0.00009 -1.24467 D24 2.93091 -0.00000 0.00001 -0.00008 -0.00006 2.93084 D25 0.83852 -0.00000 0.00001 -0.00006 -0.00005 0.83847 D26 0.00797 -0.00000 0.00003 -0.00006 -0.00004 0.00793 D27 -3.08193 0.00000 0.00005 0.00002 0.00006 -3.08187 D28 -0.00733 -0.00000 0.00002 -0.00001 0.00001 -0.00732 D29 -3.13902 0.00000 -0.00002 0.00002 -0.00000 -3.13902 D30 1.21201 0.00000 -0.00006 0.00007 0.00001 1.21202 D31 -0.88738 -0.00000 -0.00002 0.00002 0.00001 -0.88738 D32 -2.94159 0.00000 -0.00002 0.00009 0.00008 -2.94151 D33 -2.99291 -0.00000 -0.00006 0.00003 -0.00002 -2.99293 D34 1.19089 -0.00000 -0.00002 -0.00001 -0.00003 1.19085 D35 -0.86332 0.00000 -0.00002 0.00006 0.00004 -0.86328 D36 -0.88923 0.00000 -0.00006 0.00004 -0.00002 -0.88925 D37 -2.98862 -0.00000 -0.00002 -0.00001 -0.00003 -2.98864 D38 1.24036 0.00000 -0.00002 0.00006 0.00004 1.24040 D39 -0.06827 0.00000 0.00001 0.00010 0.00011 -0.06817 D40 -3.12102 0.00000 0.00001 0.00013 0.00014 -3.12089 D41 1.95821 -0.00001 -0.00003 0.00012 0.00010 1.95831 D42 -1.09454 -0.00000 -0.00003 0.00015 0.00013 -1.09441 D43 -2.20691 0.00001 0.00001 0.00018 0.00019 -2.20671 D44 1.02353 0.00001 0.00001 0.00021 0.00022 1.02375 D45 0.09775 0.00000 0.00007 -0.00006 0.00001 0.09776 D46 -3.02947 0.00000 0.00009 -0.00002 0.00008 -3.02940 D47 -1.95813 0.00000 0.00005 -0.00010 -0.00005 -1.95818 D48 1.19783 0.00000 0.00007 -0.00005 0.00002 1.19785 D49 2.23118 -0.00000 0.00003 -0.00010 -0.00008 2.23110 D50 -0.89605 -0.00000 0.00005 -0.00006 -0.00001 -0.89606 D51 -3.08448 -0.00000 0.00005 -0.00000 0.00005 -3.08444 D52 -0.00774 0.00000 0.00003 -0.00002 0.00001 -0.00772 D53 -0.02888 -0.00000 0.00005 -0.00003 0.00002 -0.02887 D54 3.04786 -0.00000 0.00003 -0.00005 -0.00001 3.04785 D55 0.04509 0.00000 -0.00006 0.00005 -0.00001 0.04508 D56 3.13671 0.00000 -0.00008 0.00002 -0.00006 3.13665 D57 -3.00900 0.00000 -0.00006 0.00008 0.00002 -3.00898 D58 0.08262 0.00000 -0.00007 0.00004 -0.00003 0.08259 D59 3.13693 -0.00000 0.00004 -0.00003 0.00001 3.13694 D60 -0.05773 -0.00000 -0.00000 -0.00001 -0.00002 -0.05774 D61 0.05777 -0.00000 0.00005 -0.00001 0.00004 0.05781 D62 -3.13689 -0.00000 0.00002 0.00000 0.00002 -3.13688 D63 -3.10137 0.00000 -0.00006 0.00007 0.00001 -3.10136 D64 0.09135 0.00000 -0.00004 0.00007 0.00003 0.09138 D65 0.09406 0.00000 -0.00003 0.00006 0.00003 0.09409 D66 -2.99640 0.00000 -0.00000 0.00006 0.00006 -2.99635 D67 -0.04091 -0.00000 0.00000 -0.00005 -0.00004 -0.04095 D68 3.04697 -0.00000 -0.00002 -0.00005 -0.00007 3.04690 D69 3.04327 -0.00000 0.00003 -0.00004 -0.00001 3.04326 D70 -0.04693 -0.00000 0.00005 -0.00000 0.00005 -0.04688 D71 0.08970 0.00000 0.00011 0.00014 0.00025 0.08996 D72 -3.11057 0.00000 0.00009 0.00005 0.00014 -3.11042 D73 -3.06605 0.00000 0.00009 0.00010 0.00019 -3.06586 D74 0.01687 0.00000 0.00007 0.00001 0.00008 0.01695 D75 0.00336 0.00000 -0.00006 0.00008 0.00002 0.00338 D76 3.13446 0.00000 -0.00002 0.00005 0.00003 3.13449 D77 -3.13068 -0.00000 -0.00008 0.00000 -0.00008 -3.13076 D78 0.00042 -0.00000 -0.00004 -0.00002 -0.00006 0.00035 D79 -3.08129 -0.00000 -0.00066 -0.00002 -0.00068 -3.08197 D80 0.06117 -0.00000 -0.00064 -0.00002 -0.00066 0.06052 D81 0.07138 -0.00000 -0.00070 0.00001 -0.00069 0.07068 D82 -3.06934 -0.00000 -0.00068 0.00001 -0.00067 -3.07002 D83 -3.13837 0.00000 0.00000 0.00000 0.00001 -3.13836 D84 0.00835 -0.00000 -0.00005 0.00000 -0.00004 0.00831 D85 0.00235 0.00000 -0.00001 0.00000 -0.00001 0.00234 D86 -3.13411 -0.00000 -0.00006 0.00000 -0.00006 -3.13418 D87 3.13857 -0.00000 -0.00000 -0.00000 -0.00001 3.13856 D88 -0.00159 -0.00000 -0.00001 -0.00000 -0.00001 -0.00160 D89 -0.00217 -0.00000 0.00001 -0.00000 0.00001 -0.00216 D90 3.14085 0.00000 0.00001 -0.00000 0.00001 3.14086 D91 -0.00078 -0.00000 0.00001 -0.00000 0.00000 -0.00078 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14086 D93 3.13578 0.00000 0.00005 -0.00000 0.00005 3.13584 D94 -0.00428 0.00000 0.00004 -0.00000 0.00003 -0.00424 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D97 3.13908 0.00000 0.00002 0.00000 0.00002 3.13910 D98 -0.00204 0.00000 0.00002 0.00000 0.00002 -0.00202 D99 0.00117 -0.00000 -0.00001 0.00000 -0.00000 0.00116 D100 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D102 -0.00011 -0.00000 0.00001 0.00000 0.00001 -0.00010 D103 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14057 0.00000 -0.00000 0.00000 -0.00000 3.14057 D105 -3.14036 -0.00000 -0.00001 -0.00000 -0.00001 -3.14037 D106 -0.00022 -0.00000 -0.00001 -0.00000 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002393 0.000006 NO RMS Displacement 0.000431 0.000004 NO Predicted change in Energy=-1.258440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234065 5.339288 7.762831 2 9 0 -0.204136 7.360955 1.437322 3 9 0 3.013472 10.100071 4.844697 4 8 0 2.771695 5.895731 5.090434 5 1 0 1.827415 5.707305 5.027996 6 7 0 4.863389 6.233576 1.516172 7 7 0 4.814800 8.237489 2.556023 8 7 0 4.707928 7.231886 3.452463 9 7 0 1.909975 7.712407 8.767211 10 7 0 -0.146695 9.180362 15.917061 11 6 0 4.909404 7.586366 1.415161 12 6 0 4.726672 6.049313 2.813359 13 6 0 4.452653 7.510366 4.840777 14 6 0 2.960546 7.288635 5.176000 15 6 0 2.067269 8.055355 4.155233 16 6 0 1.279503 7.345171 3.250332 17 6 0 0.550793 8.053359 2.312327 18 6 0 0.529660 9.445835 2.291046 19 6 0 1.345038 10.142012 3.161730 20 6 0 2.109240 9.441042 4.048128 21 6 0 2.607662 7.816576 6.502834 22 6 0 2.242216 7.100880 7.623280 23 6 0 1.786923 5.499167 9.375500 24 6 0 1.659570 6.842560 9.749144 25 6 0 1.274890 7.322354 11.081961 26 6 0 1.075402 6.440056 12.146765 27 6 0 0.709656 6.913857 13.392704 28 6 0 0.539154 8.287002 13.588165 29 6 0 0.738434 9.178283 12.529626 30 6 0 1.103611 8.694385 11.288377 31 6 0 0.160725 8.780249 14.873761 32 1 0 5.022195 8.104824 0.477646 33 1 0 4.641658 5.109846 3.330901 34 1 0 1.262993 6.266600 3.217073 35 1 0 -0.167933 9.935586 1.618767 36 1 0 2.620561 8.890353 6.623828 37 1 0 1.628118 4.625705 9.985773 38 1 0 1.208191 5.376186 12.014398 39 1 0 0.557014 6.228942 14.213503 40 1 0 0.605824 10.238749 12.685518 41 1 0 1.259387 9.372931 10.463121 42 1 0 4.732954 8.540289 5.025689 43 1 0 5.043110 6.844101 5.466363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074180 0.000000 3 F 5.638088 5.428256 0.000000 4 O 2.782153 4.934337 4.218450 0.000000 5 H 2.789288 4.444625 4.553759 0.964919 0.000000 6 N 6.836216 5.192014 5.426883 4.155078 4.671938 7 N 6.493890 5.216274 3.457169 4.010156 4.630005 8 N 5.318007 5.310916 3.610537 2.866576 3.619945 9 N 2.597211 7.636770 4.722792 4.190652 4.243699 10 N 9.322733 14.593711 11.551181 11.684248 11.598749 11 C 7.245668 5.118553 4.655640 4.575552 5.107063 12 C 5.586994 5.284576 4.844588 3.005095 3.664325 13 C 4.263110 5.769879 2.962739 2.344140 3.190290 14 C 3.319551 4.898791 2.831384 1.408250 1.951024 15 C 4.518806 3.609503 2.356167 2.456582 2.516462 16 C 5.029652 2.342741 3.624655 2.777317 2.478487 17 C 6.317244 1.347210 4.082489 4.160005 3.809013 18 C 7.050472 2.369394 3.621944 5.046438 4.811618 19 C 6.710190 3.620470 2.370192 4.877105 4.835520 20 C 5.535249 4.061377 1.373490 3.754261 3.870446 21 C 2.804304 5.811472 2.851043 2.389859 2.689416 22 C 1.767130 6.657203 4.160590 2.854477 2.974830 23 C 1.681131 8.393166 6.572740 4.414615 4.352672 24 C 2.556426 8.533962 6.041359 4.882303 4.858623 25 C 3.983616 9.757462 7.045696 6.338302 6.290005 26 C 4.666163 10.824853 8.394762 7.277741 7.195785 27 C 6.041404 11.998586 9.408929 8.614886 8.524875 28 C 6.745092 12.208728 9.265943 9.105704 9.032771 29 C 6.300566 11.279642 8.067442 8.381579 8.337147 30 C 4.996407 10.026541 6.866188 7.002105 6.974161 31 C 8.167269 13.516117 10.510101 10.528584 10.447963 32 H 8.276218 5.365524 5.204528 5.587724 6.054783 33 H 5.048876 5.668761 5.463050 2.685206 3.340218 34 H 4.739916 2.552958 4.517614 2.433764 1.977580 35 H 8.040216 2.581271 4.533765 6.083939 5.786416 36 H 3.749235 6.100640 2.187031 3.367773 3.647952 37 H 2.412021 9.160500 7.636658 5.185082 5.078300 38 H 4.373740 10.853963 8.773753 7.117285 7.021602 39 H 6.724222 12.848798 10.430453 9.393946 9.287603 40 H 7.133634 11.638713 8.203321 9.013218 8.981309 41 H 4.950944 9.362424 5.930618 6.575999 6.580278 42 H 4.897223 6.216274 2.328582 3.293086 4.058073 43 H 3.927972 6.635804 3.886803 2.489991 3.438774 6 7 8 9 10 6 N 0.000000 7 N 2.258168 0.000000 8 N 2.184037 1.351394 0.000000 9 N 7.967884 6.876960 6.025445 0.000000 10 N 15.529653 14.283654 13.517771 7.583215 0.000000 11 C 1.357336 1.316996 2.077703 7.941353 15.440533 12 C 1.317323 2.205018 1.344353 6.793234 14.326905 13 C 3.584954 2.424862 1.438795 4.682191 12.108962 14 C 4.257735 3.347067 2.455024 3.765645 11.340370 15 C 4.254623 3.184269 2.853957 4.627386 12.021143 16 C 4.133666 3.711687 3.436247 5.564918 12.878199 17 C 4.748047 4.274932 4.388223 6.605237 13.669141 18 C 5.449794 4.460128 4.869126 6.844761 13.645373 19 C 5.510221 4.004165 4.456724 6.135434 12.878218 20 C 4.927878 3.315866 3.462422 5.029675 12.084236 21 C 5.697456 4.541580 3.749366 2.371713 9.903235 22 C 6.702204 5.795443 4.846918 1.339002 8.877948 23 C 8.471897 7.948064 6.827661 2.298605 7.751265 24 C 8.855346 7.977612 7.006586 1.335487 6.838942 25 C 10.274585 9.276856 8.366790 2.431777 5.371340 26 C 11.287205 10.449699 9.455852 3.706316 4.818499 27 C 12.600329 11.663527 10.718941 4.844959 3.498966 28 C 12.986478 11.831811 11.010195 5.044889 2.586936 29 C 12.123643 10.815479 10.096545 4.204410 3.501168 30 C 10.755813 9.499247 8.748232 2.823258 4.819145 31 C 14.388391 13.178834 12.390340 6.441282 1.158911 32 H 2.146002 2.092909 3.116140 8.863227 16.317162 33 H 2.145968 3.226851 2.126552 6.617317 14.068008 34 H 3.982086 4.115426 3.585355 5.771739 13.105989 35 H 6.247368 5.346925 5.869111 7.769201 14.318241 36 H 6.178746 4.667757 4.143087 2.546876 9.700824 37 H 9.207952 8.854440 7.678642 3.330475 7.686029 38 H 11.149365 10.519294 9.433902 4.061361 5.615894 39 H 13.407726 12.572185 11.577390 5.804590 3.479684 40 H 12.606449 11.150210 10.541242 4.841110 3.482720 41 H 10.143583 8.743705 8.100977 2.461040 5.635567 42 H 4.201745 2.489506 2.046359 4.759578 11.951680 43 H 4.001131 3.234770 2.078104 4.633151 11.899971 11 12 13 14 15 11 C 0.000000 12 C 2.085876 0.000000 13 C 3.456767 2.513998 0.000000 14 C 4.246245 3.199561 1.545290 0.000000 15 C 3.975635 3.591275 2.541070 1.558130 0.000000 16 C 4.074580 3.708526 3.553264 2.556814 1.394197 17 C 4.474424 4.658884 4.681069 3.819991 2.386631 18 C 4.838074 5.424398 5.063303 4.345766 2.787987 19 C 4.720862 5.320432 4.404773 3.848235 2.421322 20 C 4.267699 4.458635 3.138053 2.574815 1.390453 21 C 5.588867 4.607131 2.502037 1.470965 2.420800 22 C 6.774240 5.514858 3.577154 2.557427 3.601247 23 C 8.801891 7.211552 5.631585 4.713320 5.819268 24 C 8.976075 7.625055 5.686769 4.775475 5.738373 25 C 10.330847 9.050150 7.006133 6.141901 7.010329 26 C 11.453424 10.029802 8.119659 7.270862 8.213256 27 C 12.710298 11.349291 9.354213 8.527672 9.406221 28 C 12.952683 11.774507 9.614335 8.810471 9.558714 29 C 11.977583 10.959121 8.700331 7.911028 8.553199 30 C 10.639180 9.589000 7.361354 6.541063 7.226254 31 C 14.321634 13.181775 10.986083 10.203454 10.910876 32 H 1.077245 3.125383 4.440121 5.195295 4.717911 33 H 3.142435 1.075953 2.842173 3.313253 3.997878 34 H 4.276094 3.493891 3.789103 2.786330 2.174086 35 H 5.598182 6.362966 6.132932 5.426568 3.868470 36 H 5.836899 5.198739 2.905201 2.185703 2.664078 37 H 9.643015 7.941739 6.539897 5.656896 6.778683 38 H 11.442364 9.873800 8.157334 7.313816 8.347601 39 H 13.586149 12.140083 10.230642 9.411503 10.333705 40 H 12.352201 11.488790 9.153258 8.404805 8.925737 41 H 9.918670 9.032573 6.728807 5.932275 6.494469 42 H 3.738585 3.331578 1.083283 2.175009 2.845827 43 H 4.120809 2.787517 1.088075 2.149185 3.470134 16 17 18 19 20 16 C 0.000000 17 C 1.382896 0.000000 18 C 2.428021 1.392800 0.000000 19 C 2.799012 2.390561 1.381157 0.000000 20 C 2.391155 2.714301 2.362718 1.364209 0.000000 21 C 3.544714 4.674091 4.971090 4.262024 2.985447 22 C 4.484325 5.654586 6.071604 5.473467 4.275015 23 C 6.417390 7.611854 8.206485 7.769312 6.634995 24 C 6.529290 7.615882 7.979784 7.374234 6.281392 25 C 7.831664 8.829788 9.074399 8.407464 7.393225 26 C 8.944687 9.979686 10.318321 9.721524 8.698429 27 C 10.167520 11.139948 11.388157 10.746977 9.780930 28 C 10.407015 11.278265 11.356403 10.620784 9.737006 29 C 9.474088 10.280752 10.244202 9.436854 8.595577 30 C 8.152392 9.015875 9.046881 8.258105 7.347788 31 C 11.765000 12.588492 12.605706 11.850260 11.019423 32 H 4.719386 4.833439 5.026888 4.987577 4.797825 33 H 4.038224 5.141686 6.065529 6.018224 5.068216 34 H 1.079210 2.125630 3.391584 3.876676 3.388786 35 H 3.386344 2.130815 1.085565 2.170813 3.366287 36 H 3.945441 4.855259 4.842874 3.896118 2.683083 37 H 7.272083 8.472969 9.145987 8.779370 7.659933 38 H 8.982808 10.086109 10.562481 10.054927 8.988682 39 H 11.043509 12.040205 12.348851 11.750523 10.773200 40 H 9.891884 10.601040 10.424948 9.552922 8.803470 41 H 7.492432 8.287268 8.204914 7.342283 6.471400 42 H 4.062822 5.008982 5.095681 4.185431 2.941233 43 H 4.396203 5.620601 6.101057 5.464731 4.166903 21 22 23 24 25 21 C 0.000000 22 C 1.378829 0.000000 23 C 3.781032 2.417240 0.000000 24 C 3.519390 2.219347 1.400191 0.000000 25 C 4.794678 3.598228 2.549156 1.467850 0.000000 26 C 6.008043 4.718057 3.011884 2.500370 1.397159 27 C 7.203307 5.972434 4.393151 3.766026 2.413689 28 C 7.396076 6.315628 5.203412 4.252038 2.784405 29 C 6.455267 5.536171 4.958198 3.746354 2.414123 30 C 5.092557 4.155553 3.786216 2.471353 1.398004 31 C 8.774313 7.728024 6.606125 5.680042 4.212430 32 H 6.497381 7.732805 9.819789 9.942899 11.274132 33 H 4.639471 5.305286 6.696138 7.286219 8.735516 34 H 3.873860 4.590159 6.228136 6.569395 7.935441 35 H 6.004019 7.063891 9.147141 8.888734 9.922840 36 H 1.080649 2.084289 4.445986 3.858050 4.913695 37 H 4.824109 3.476346 1.077306 2.229670 2.932288 38 H 6.188001 4.829668 2.704410 2.735941 2.159041 39 H 8.135118 6.857931 5.044950 4.639252 3.393737 40 H 6.935405 6.176589 5.900411 4.611591 3.394761 41 H 4.463626 3.767342 4.057987 2.659452 2.141978 42 H 2.687487 3.875971 6.070286 5.885490 7.079548 43 H 2.819821 3.544466 5.262410 5.458073 6.779613 26 27 28 29 30 26 C 0.000000 27 C 1.382252 0.000000 28 C 2.403415 1.397427 0.000000 29 C 2.785321 2.423501 1.398070 0.000000 30 C 2.412390 2.784542 2.402831 1.381379 0.000000 31 C 3.708051 2.445051 1.428026 2.446865 3.708286 32 H 12.430486 13.668033 13.857004 12.835620 11.514113 33 H 9.602453 10.952396 11.495057 10.789062 9.417437 34 H 8.933346 10.211199 10.590822 9.771218 8.430035 35 H 11.162587 12.187149 12.103070 10.974600 9.831519 36 H 6.236530 7.305872 7.293715 6.205139 4.908926 37 H 2.875283 4.205519 5.250539 5.290433 4.304189 38 H 1.080266 2.124311 3.375975 3.865498 3.398307 39 H 2.141191 1.079870 2.151040 3.401024 3.864394 40 H 3.865337 3.400853 2.151403 1.080036 2.141227 41 H 3.386778 3.864156 3.385835 2.140028 1.079694 42 H 8.276375 9.425452 9.537720 8.524804 7.239968 43 H 7.780343 9.033857 9.398471 8.594668 7.269048 31 32 33 34 35 31 C 0.000000 32 H 15.209807 0.000000 33 H 12.914652 4.154007 0.000000 34 H 11.975466 5.001513 3.573012 0.000000 35 H 13.309308 5.620612 7.025051 4.250128 0.000000 36 H 8.609547 6.645334 5.405593 4.509218 5.823989 37 H 6.580722 10.678414 7.321416 6.974321 10.071118 38 H 4.567361 12.453463 9.341453 8.842441 11.434640 39 H 2.664986 14.564702 11.677659 11.019133 13.148845 40 H 2.667160 13.156371 11.406246 10.288891 11.097908 41 H 4.583893 10.746001 8.971188 7.883813 8.976437 42 H 10.860358 4.577990 3.827347 4.525637 6.129655 43 H 10.774298 5.145596 2.780108 4.436451 7.177482 36 37 38 39 40 36 H 0.000000 37 H 5.520401 0.000000 38 H 6.588050 2.203379 0.000000 39 H 8.303282 4.646648 2.446894 0.000000 40 H 6.528508 6.311891 4.945480 4.291349 0.000000 41 H 4.101932 4.785392 4.287546 4.944023 2.473021 42 H 2.671853 7.040341 8.442603 10.353585 8.865153 43 H 3.375740 6.083463 7.729046 9.849667 9.128491 41 42 43 41 H 0.000000 42 H 6.505738 0.000000 43 H 6.758634 1.779732 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355344 0.0584593 0.0556804 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4569081233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4217060559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000658 -0.000334 0.000189 Rot= 1.000000 0.000006 -0.000001 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3313 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3369 2670. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284602 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004477 -0.000005844 0.000006075 2 9 0.000003054 0.000002599 0.000001499 3 9 0.000002670 -0.000001020 0.000000449 4 8 -0.000010017 -0.000018138 0.000003358 5 1 0.000005649 0.000001308 -0.000003780 6 7 0.000000638 0.000002199 -0.000004950 7 7 0.000002104 -0.000010116 -0.000003468 8 7 -0.000009804 -0.000010179 -0.000003817 9 7 0.000003507 -0.000001003 -0.000014284 10 7 0.000003863 0.000000743 0.000004266 11 6 -0.000002904 0.000010978 -0.000011244 12 6 0.000000547 0.000003197 0.000009874 13 6 -0.000011622 -0.000005072 0.000007367 14 6 0.000017178 0.000025240 -0.000005376 15 6 0.000002333 -0.000015891 0.000013961 16 6 -0.000002354 0.000010111 -0.000003399 17 6 -0.000009062 -0.000008383 -0.000006296 18 6 0.000003559 0.000008381 0.000005626 19 6 0.000002746 0.000001451 0.000006033 20 6 -0.000005228 0.000010389 -0.000009983 21 6 -0.000006688 -0.000004336 -0.000005084 22 6 -0.000003417 0.000008548 0.000012072 23 6 0.000005500 0.000005350 -0.000010029 24 6 -0.000004186 -0.000006848 0.000010358 25 6 0.000001484 0.000002034 0.000000009 26 6 0.000002421 -0.000003869 -0.000005328 27 6 0.000000426 0.000000882 0.000005927 28 6 0.000003695 -0.000001909 0.000000271 29 6 0.000001863 0.000004398 0.000001419 30 6 0.000003194 -0.000002609 -0.000000514 31 6 0.000002157 -0.000003016 -0.000003588 32 1 -0.000001707 -0.000000443 -0.000001903 33 1 -0.000004067 0.000001106 0.000000823 34 1 -0.000002025 0.000000367 0.000003323 35 1 -0.000003610 0.000000020 0.000001641 36 1 0.000001228 0.000000797 0.000000708 37 1 0.000000437 -0.000001463 -0.000000885 38 1 0.000000121 0.000000546 0.000000603 39 1 0.000002150 -0.000000507 -0.000001241 40 1 0.000003455 -0.000001612 0.000000292 41 1 0.000001545 0.000000172 0.000001431 42 1 0.000003572 -0.000000910 -0.000000668 43 1 0.000000070 0.000002350 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025240 RMS 0.000006137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017395 RMS 0.000003032 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.74D-08 DEPred=-1.26D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.69D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00504 0.00621 0.01134 0.01171 Eigenvalues --- 0.01261 0.01441 0.01535 0.01640 0.01838 Eigenvalues --- 0.01858 0.01901 0.02069 0.02094 0.02118 Eigenvalues --- 0.02124 0.02182 0.02188 0.02197 0.02223 Eigenvalues --- 0.02225 0.02236 0.02254 0.02258 0.02268 Eigenvalues --- 0.02276 0.02322 0.02358 0.02387 0.02474 Eigenvalues --- 0.02514 0.02548 0.02574 0.03800 0.05264 Eigenvalues --- 0.05378 0.05584 0.06310 0.06593 0.07416 Eigenvalues --- 0.08007 0.08273 0.09269 0.11938 0.12766 Eigenvalues --- 0.15849 0.15881 0.15968 0.15999 0.16002 Eigenvalues --- 0.16004 0.16010 0.16050 0.16074 0.16109 Eigenvalues --- 0.16265 0.16627 0.20065 0.21996 0.22064 Eigenvalues --- 0.22995 0.23215 0.23382 0.23649 0.23795 Eigenvalues --- 0.23948 0.24045 0.24896 0.24974 0.24985 Eigenvalues --- 0.25040 0.25222 0.25845 0.25977 0.26470 Eigenvalues --- 0.28028 0.28463 0.32307 0.33837 0.34900 Eigenvalues --- 0.35346 0.35466 0.35482 0.35792 0.35804 Eigenvalues --- 0.35878 0.35934 0.35986 0.36067 0.36163 Eigenvalues --- 0.36320 0.36425 0.37144 0.38421 0.40115 Eigenvalues --- 0.41272 0.41358 0.42221 0.42650 0.42965 Eigenvalues --- 0.44118 0.45300 0.46067 0.46142 0.46504 Eigenvalues --- 0.47059 0.47234 0.47285 0.47908 0.49187 Eigenvalues --- 0.50126 0.50898 0.52307 0.52558 0.53776 Eigenvalues --- 0.54307 0.54679 0.55485 0.55815 0.57300 Eigenvalues --- 0.61163 0.74166 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.69753399D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58543 -0.58543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034873 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33939 0.00000 0.00003 0.00001 0.00004 3.33943 R2 3.17688 -0.00001 0.00001 -0.00002 -0.00001 3.17687 R3 2.54586 -0.00000 -0.00001 -0.00001 -0.00002 2.54584 R4 2.59552 0.00000 0.00001 0.00000 0.00002 2.59554 R5 1.82343 -0.00001 -0.00000 -0.00001 -0.00001 1.82342 R6 2.66121 0.00002 0.00001 0.00003 0.00004 2.66125 R7 2.56499 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48938 0.00001 -0.00001 0.00001 0.00000 2.48938 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 -0.00000 0.00000 -0.00000 2.48876 R11 2.54046 -0.00001 0.00000 -0.00001 -0.00001 2.54045 R12 2.71893 0.00001 -0.00000 0.00001 0.00001 2.71894 R13 2.53035 -0.00001 -0.00002 -0.00001 -0.00003 2.53032 R14 2.52371 0.00001 0.00001 0.00001 0.00001 2.52372 R15 2.19002 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92018 -0.00001 -0.00004 -0.00002 -0.00006 2.92011 R19 2.04711 0.00000 -0.00000 0.00000 -0.00000 2.04711 R20 2.05616 -0.00000 -0.00000 -0.00000 -0.00001 2.05616 R21 2.94444 -0.00001 0.00001 -0.00003 -0.00002 2.94442 R22 2.77972 -0.00000 0.00001 -0.00000 0.00001 2.77973 R23 2.63465 -0.00000 0.00000 0.00000 0.00000 2.63465 R24 2.62758 0.00001 0.00001 0.00002 0.00002 2.62760 R25 2.61329 -0.00000 -0.00000 -0.00000 -0.00000 2.61329 R26 2.03941 0.00000 -0.00000 0.00000 0.00000 2.03941 R27 2.63201 0.00001 0.00001 0.00001 0.00002 2.63203 R28 2.61001 0.00000 -0.00001 0.00000 -0.00000 2.61000 R29 2.05142 0.00000 -0.00000 0.00000 0.00000 2.05142 R30 2.57798 -0.00001 -0.00001 -0.00001 -0.00002 2.57796 R31 2.60561 0.00000 0.00001 -0.00000 0.00001 2.60562 R32 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R33 2.64598 -0.00000 -0.00001 0.00000 -0.00001 2.64596 R34 2.03581 0.00000 -0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 0.00001 -0.00001 -0.00000 2.77383 R36 2.64025 -0.00000 -0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 0.00000 2.64185 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 0.00000 2.64076 R41 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69858 -0.00000 -0.00001 -0.00000 -0.00001 2.69857 R44 2.61043 0.00000 -0.00000 0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 -0.00000 -0.00000 -0.00000 2.04097 R46 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A1 1.55297 -0.00000 -0.00000 -0.00001 -0.00001 1.55296 A2 1.90531 0.00000 0.00000 0.00001 0.00001 1.90532 A3 1.78872 0.00000 -0.00000 0.00000 0.00000 1.78873 A4 1.78484 0.00001 -0.00001 0.00001 0.00001 1.78485 A5 1.91571 -0.00000 0.00000 -0.00001 -0.00000 1.91571 A6 2.10607 0.00000 -0.00002 0.00001 -0.00001 2.10606 A7 2.25422 0.00000 0.00003 0.00001 0.00004 2.25426 A8 1.95757 -0.00000 0.00001 -0.00000 0.00001 1.95758 A9 2.01069 -0.00001 0.00000 -0.00001 -0.00001 2.01068 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12172 0.00001 -0.00001 0.00001 0.00000 2.12172 A12 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A13 2.21929 0.00000 0.00000 0.00001 0.00001 2.21930 A14 2.13922 -0.00000 -0.00000 -0.00001 -0.00001 2.13920 A15 1.93143 -0.00000 -0.00001 -0.00000 -0.00001 1.93141 A16 1.87844 -0.00000 -0.00001 -0.00000 -0.00002 1.87842 A17 1.91769 0.00000 0.00001 -0.00001 0.00001 1.91769 A18 1.92755 0.00000 0.00000 0.00003 0.00003 1.92758 A19 1.88746 0.00000 0.00001 0.00001 0.00002 1.88748 A20 1.92156 -0.00000 -0.00001 -0.00002 -0.00002 1.92154 A21 1.83199 -0.00000 -0.00002 -0.00000 -0.00002 1.83197 A22 1.94984 0.00000 0.00000 -0.00001 -0.00000 1.94983 A23 1.95803 -0.00000 0.00000 -0.00001 -0.00001 1.95803 A24 1.91861 0.00000 0.00002 0.00003 0.00006 1.91867 A25 1.95608 0.00001 0.00008 0.00004 0.00012 1.95619 A26 1.85124 -0.00001 -0.00008 -0.00005 -0.00013 1.85111 A27 2.09264 0.00000 0.00000 0.00002 0.00002 2.09267 A28 2.12181 -0.00000 -0.00000 0.00000 0.00000 2.12181 A29 2.06542 -0.00000 -0.00000 -0.00002 -0.00002 2.06540 A30 2.06818 0.00000 0.00000 0.00001 0.00002 2.06819 A31 2.13854 -0.00000 -0.00002 -0.00001 -0.00003 2.13851 A32 2.07469 0.00000 0.00001 -0.00000 0.00001 2.07470 A33 2.06307 0.00000 0.00001 0.00000 0.00001 2.06308 A34 2.08910 0.00000 -0.00000 0.00001 0.00001 2.08911 A35 2.12980 -0.00000 -0.00001 -0.00001 -0.00002 2.12978 A36 2.07756 0.00000 0.00001 0.00001 0.00001 2.07757 A37 2.06038 -0.00000 -0.00001 -0.00002 -0.00003 2.06035 A38 2.14405 0.00000 0.00001 0.00001 0.00001 2.14406 A39 2.07295 -0.00000 -0.00000 -0.00001 -0.00001 2.07294 A40 2.04134 -0.00000 -0.00000 -0.00001 -0.00002 2.04133 A41 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A42 2.14743 0.00000 0.00001 0.00001 0.00002 2.14745 A43 2.22720 0.00000 0.00001 0.00001 0.00002 2.22722 A44 2.04289 -0.00000 -0.00002 -0.00000 -0.00002 2.04287 A45 2.01301 -0.00000 0.00001 -0.00001 0.00000 2.01301 A46 1.96781 0.00000 -0.00001 0.00001 -0.00000 1.96780 A47 2.19300 -0.00000 -0.00001 -0.00000 -0.00002 2.19299 A48 2.12108 -0.00000 0.00002 -0.00000 0.00002 2.12110 A49 1.95134 0.00000 0.00000 0.00001 0.00002 1.95135 A50 2.10077 -0.00000 -0.00001 -0.00001 -0.00002 2.10075 A51 2.23105 -0.00000 0.00001 -0.00000 0.00000 2.23106 A52 1.99506 -0.00000 -0.00000 -0.00001 -0.00001 1.99505 A53 2.09886 0.00000 -0.00001 0.00000 -0.00000 2.09885 A54 2.18922 0.00000 0.00001 0.00001 0.00002 2.18923 A55 2.12118 -0.00000 0.00001 -0.00001 0.00000 2.12118 A56 2.07942 0.00000 -0.00001 0.00000 -0.00000 2.07941 A57 2.08259 0.00000 -0.00000 0.00000 -0.00000 2.08259 A58 2.10399 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10711 0.00000 0.00001 0.00000 0.00001 2.10712 A60 2.07207 -0.00000 -0.00001 -0.00000 -0.00001 2.07207 A61 2.08884 -0.00000 0.00000 -0.00000 0.00000 2.08884 A62 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A63 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09402 A64 2.09802 0.00000 -0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00001 2.09169 A66 2.09347 -0.00000 0.00001 -0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07859 0.00000 -0.00000 0.00000 -0.00000 2.07859 A72 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A73 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 A74 3.14125 0.00000 -0.00004 0.00001 -0.00003 3.14122 D1 -0.00507 -0.00000 0.00002 -0.00003 -0.00001 -0.00508 D2 3.08219 -0.00000 -0.00004 -0.00002 -0.00005 3.08214 D3 0.00095 0.00000 -0.00002 0.00003 0.00002 0.00097 D4 3.13572 0.00000 0.00003 0.00001 0.00004 3.13576 D5 -2.85046 0.00000 -0.00013 0.00019 0.00006 -2.85040 D6 -0.77189 0.00001 -0.00012 0.00023 0.00011 -0.77178 D7 1.30435 -0.00000 -0.00022 0.00015 -0.00007 1.30428 D8 0.00346 0.00000 -0.00003 0.00005 0.00001 0.00348 D9 3.13740 -0.00000 0.00001 -0.00000 0.00000 3.13740 D10 -0.01180 -0.00000 0.00003 -0.00002 0.00002 -0.01179 D11 3.13280 -0.00000 -0.00001 -0.00003 -0.00003 3.13276 D12 -0.01315 0.00000 0.00000 0.00004 0.00004 -0.01311 D13 -3.03755 -0.00000 -0.00014 -0.00004 -0.00018 -3.03773 D14 0.00599 -0.00000 0.00002 -0.00005 -0.00004 0.00596 D15 -3.12808 0.00000 -0.00002 -0.00001 -0.00003 -3.12811 D16 0.01653 -0.00000 -0.00002 -0.00002 -0.00004 0.01649 D17 -3.12791 0.00000 0.00002 -0.00001 0.00001 -3.12790 D18 3.02806 0.00000 0.00013 0.00008 0.00021 3.02827 D19 -0.11638 0.00000 0.00017 0.00008 0.00025 -0.11612 D20 1.75454 0.00000 0.00012 0.00006 0.00018 1.75472 D21 -0.35314 -0.00000 0.00013 0.00003 0.00016 -0.35298 D22 -2.44551 0.00000 0.00014 0.00006 0.00020 -2.44531 D23 -1.24467 -0.00000 -0.00005 -0.00004 -0.00009 -1.24476 D24 2.93084 -0.00000 -0.00004 -0.00007 -0.00011 2.93073 D25 0.83847 0.00000 -0.00003 -0.00004 -0.00007 0.83840 D26 0.00793 0.00000 -0.00002 0.00002 0.00000 0.00793 D27 -3.08187 0.00000 0.00004 0.00001 0.00004 -3.08183 D28 -0.00732 0.00000 0.00001 0.00000 0.00001 -0.00731 D29 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D30 1.21202 -0.00000 0.00001 -0.00003 -0.00003 1.21200 D31 -0.88738 -0.00000 0.00000 -0.00004 -0.00004 -0.88742 D32 -2.94151 0.00000 0.00004 -0.00003 0.00002 -2.94150 D33 -2.99293 -0.00000 -0.00001 -0.00003 -0.00004 -2.99297 D34 1.19085 -0.00000 -0.00002 -0.00004 -0.00005 1.19080 D35 -0.86328 0.00000 0.00002 -0.00002 0.00000 -0.86328 D36 -0.88925 0.00000 -0.00001 -0.00003 -0.00004 -0.88929 D37 -2.98864 -0.00000 -0.00002 -0.00004 -0.00005 -2.98870 D38 1.24040 0.00000 0.00002 -0.00002 0.00000 1.24041 D39 -0.06817 0.00000 0.00006 0.00003 0.00009 -0.06808 D40 -3.12089 -0.00000 0.00008 -0.00002 0.00006 -3.12083 D41 1.95831 -0.00000 0.00006 0.00005 0.00010 1.95841 D42 -1.09441 -0.00000 0.00007 -0.00000 0.00007 -1.09434 D43 -2.20671 0.00000 0.00011 0.00008 0.00019 -2.20652 D44 1.02375 0.00000 0.00013 0.00004 0.00017 1.02391 D45 0.09776 -0.00000 0.00001 -0.00005 -0.00004 0.09772 D46 -3.02940 -0.00000 0.00004 -0.00004 0.00000 -3.02939 D47 -1.95818 0.00000 -0.00003 -0.00007 -0.00009 -1.95827 D48 1.19785 0.00000 0.00001 -0.00006 -0.00005 1.19780 D49 2.23110 -0.00000 -0.00004 -0.00010 -0.00014 2.23096 D50 -0.89606 -0.00000 -0.00001 -0.00009 -0.00010 -0.89615 D51 -3.08444 -0.00000 0.00003 -0.00005 -0.00003 -3.08446 D52 -0.00772 0.00000 0.00001 -0.00003 -0.00002 -0.00774 D53 -0.02887 -0.00000 0.00001 -0.00001 0.00000 -0.02886 D54 3.04785 0.00000 -0.00001 0.00002 0.00001 3.04786 D55 0.04508 0.00000 -0.00000 0.00006 0.00005 0.04513 D56 3.13665 0.00000 -0.00004 0.00011 0.00007 3.13672 D57 -3.00898 0.00000 0.00001 0.00001 0.00003 -3.00896 D58 0.08259 0.00000 -0.00002 0.00006 0.00004 0.08263 D59 3.13694 -0.00000 0.00001 -0.00003 -0.00002 3.13692 D60 -0.05774 -0.00000 -0.00001 -0.00005 -0.00006 -0.05780 D61 0.05781 -0.00000 0.00002 -0.00005 -0.00003 0.05778 D62 -3.13688 -0.00000 0.00001 -0.00007 -0.00006 -3.13694 D63 -3.10136 0.00000 0.00000 0.00004 0.00004 -3.10133 D64 0.09138 0.00000 0.00002 0.00007 0.00009 0.09147 D65 0.09409 0.00000 0.00002 0.00006 0.00008 0.09417 D66 -2.99635 0.00000 0.00003 0.00009 0.00012 -2.99622 D67 -0.04095 -0.00000 -0.00003 -0.00001 -0.00003 -0.04099 D68 3.04690 -0.00000 -0.00004 -0.00004 -0.00008 3.04682 D69 3.04326 -0.00000 -0.00000 -0.00001 -0.00001 3.04325 D70 -0.04688 -0.00000 0.00003 -0.00006 -0.00003 -0.04691 D71 0.08996 -0.00000 0.00015 -0.00000 0.00014 0.09010 D72 -3.11042 -0.00000 0.00008 0.00002 0.00010 -3.11033 D73 -3.06586 -0.00000 0.00011 -0.00002 0.00010 -3.06576 D74 0.01695 -0.00000 0.00005 0.00000 0.00005 0.01700 D75 0.00338 -0.00000 0.00001 -0.00003 -0.00002 0.00336 D76 3.13449 -0.00000 0.00002 -0.00002 0.00001 3.13450 D77 -3.13076 -0.00000 -0.00005 -0.00000 -0.00005 -3.13081 D78 0.00035 0.00000 -0.00004 0.00001 -0.00003 0.00033 D79 -3.08197 -0.00000 -0.00040 0.00000 -0.00039 -3.08236 D80 0.06052 -0.00000 -0.00039 0.00000 -0.00038 0.06014 D81 0.07068 -0.00000 -0.00041 -0.00001 -0.00042 0.07027 D82 -3.07002 -0.00000 -0.00039 -0.00001 -0.00041 -3.07042 D83 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00831 -0.00000 -0.00003 -0.00000 -0.00003 0.00828 D85 0.00234 -0.00000 -0.00001 -0.00000 -0.00001 0.00233 D86 -3.13418 -0.00000 -0.00004 -0.00000 -0.00004 -3.13421 D87 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D88 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00216 0.00000 0.00001 0.00000 0.00001 -0.00215 D90 3.14086 0.00000 0.00001 0.00000 0.00001 3.14087 D91 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D92 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D93 3.13584 0.00000 0.00003 0.00000 0.00003 3.13587 D94 -0.00424 0.00000 0.00002 -0.00000 0.00002 -0.00422 D95 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14108 -0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D98 -0.00202 0.00000 0.00001 0.00000 0.00001 -0.00201 D99 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D102 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00010 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D105 -3.14037 -0.00000 -0.00001 -0.00000 -0.00001 -3.14038 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001645 0.000006 NO RMS Displacement 0.000349 0.000004 NO Predicted change in Energy=-7.319338D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234433 5.339268 7.762875 2 9 0 -0.204674 7.360912 1.437988 3 9 0 3.013737 10.100048 4.844579 4 8 0 2.771995 5.895698 5.090433 5 1 0 1.827724 5.707239 5.028050 6 7 0 4.863508 6.233573 1.515969 7 7 0 4.814888 8.237480 2.555824 8 7 0 4.707951 7.231877 3.452254 9 7 0 1.910043 7.712393 8.767151 10 7 0 -0.147126 9.180435 15.916836 11 6 0 4.909522 7.586366 1.414960 12 6 0 4.726742 6.049309 2.813151 13 6 0 4.452844 7.510384 4.840601 14 6 0 2.960812 7.288630 5.175990 15 6 0 2.067336 8.055323 4.155390 16 6 0 1.279353 7.345143 3.250674 17 6 0 0.550435 8.053316 2.312822 18 6 0 0.529267 9.445804 2.291583 19 6 0 1.344862 10.141991 3.162053 20 6 0 2.109287 9.441020 4.048243 21 6 0 2.607897 7.816562 6.502827 22 6 0 2.242410 7.100877 7.623271 23 6 0 1.787198 5.499169 9.375511 24 6 0 1.659669 6.842552 9.749106 25 6 0 1.274878 7.322361 11.081885 26 6 0 1.074967 6.440051 12.146598 27 6 0 0.709119 6.913874 13.392501 28 6 0 0.538939 8.287051 13.588015 29 6 0 0.738637 9.178346 12.529563 30 6 0 1.103910 8.694425 11.288353 31 6 0 0.160407 8.780311 14.873571 32 1 0 5.022343 8.104827 0.477450 33 1 0 4.641682 5.109849 3.330696 34 1 0 1.262832 6.266571 3.217454 35 1 0 -0.168560 9.935531 1.619529 36 1 0 2.620766 8.890342 6.623796 37 1 0 1.628493 4.625705 9.985806 38 1 0 1.207474 5.376153 12.014193 39 1 0 0.556144 6.228946 14.213226 40 1 0 0.606276 10.238836 12.685492 41 1 0 1.260006 9.372979 10.463165 42 1 0 4.733166 8.540314 5.025439 43 1 0 5.043408 6.844165 5.466131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073930 0.000000 3 F 5.638155 5.428250 0.000000 4 O 2.782181 4.934346 4.218465 0.000000 5 H 2.789280 4.444527 4.553797 0.964913 0.000000 6 N 6.836348 5.192633 5.426871 4.155163 4.672015 7 N 6.493979 5.216698 3.457124 4.010187 4.630029 8 N 5.318055 5.311102 3.610448 2.866518 3.619856 9 N 2.597214 7.636243 4.722882 4.190656 4.243618 10 N 9.322739 14.592841 11.551260 11.684253 11.598654 11 C 7.245797 5.119215 4.655630 4.575640 5.107154 12 C 5.587086 5.284907 4.844541 3.005103 3.664300 13 C 4.263189 5.769973 2.962668 2.344116 3.190255 14 C 3.319580 4.898795 2.831379 1.408272 1.951044 15 C 4.518719 3.609504 2.356174 2.456589 2.516436 16 C 5.029480 2.342737 3.624655 2.777335 2.478408 17 C 6.317039 1.347200 4.082495 4.160020 3.808938 18 C 7.050267 2.369403 3.621935 5.046449 4.811560 19 C 6.710071 3.620478 2.370190 4.877127 4.835507 20 C 5.535207 4.061366 1.373499 3.754284 3.870455 21 C 2.804315 5.811262 2.851105 2.389875 2.689402 22 C 1.767150 6.656844 4.160661 2.854502 2.974788 23 C 1.681125 8.392730 6.572810 4.414629 4.352626 24 C 2.556430 8.533415 6.041455 4.882319 4.858555 25 C 3.983621 9.756809 7.045791 6.338315 6.289927 26 C 4.666167 10.824039 8.394873 7.277754 7.195651 27 C 6.041412 11.997719 9.409035 8.614898 8.524746 28 C 6.745101 12.207942 9.266027 9.105713 9.032685 29 C 6.300575 11.279004 8.067502 8.381585 8.337109 30 C 4.996415 10.025984 6.866254 7.002114 6.974137 31 C 8.167274 13.515283 10.510180 10.528589 10.447871 32 H 8.276362 5.366354 5.204538 5.587837 6.054914 33 H 5.048929 5.668933 5.462979 2.685137 3.340096 34 H 4.739699 2.552970 4.517605 2.433757 1.977426 35 H 8.039944 2.581264 4.533765 6.083937 5.786330 36 H 3.749250 6.100400 2.187106 3.367784 3.647941 37 H 2.412003 9.160080 7.636724 5.185090 5.078263 38 H 4.373753 10.853089 8.773890 7.117310 7.021433 39 H 6.724226 12.847836 10.430567 9.393955 9.287441 40 H 7.133641 11.638146 8.203356 9.013219 8.981299 41 H 4.950950 9.362026 5.930659 6.576006 6.580307 42 H 4.897337 6.216354 2.328501 3.293085 4.058068 43 H 3.928115 6.635912 3.886729 2.489991 3.438771 6 7 8 9 10 6 N 0.000000 7 N 2.258164 0.000000 8 N 2.184035 1.351392 0.000000 9 N 7.968030 6.877094 6.025554 0.000000 10 N 15.529823 14.283815 13.517930 7.583211 0.000000 11 C 1.357338 1.316995 2.077706 7.941503 15.440698 12 C 1.317323 2.205012 1.344349 6.793361 14.327076 13 C 3.584978 2.424860 1.438802 4.682354 12.109161 14 C 4.257834 3.347116 2.454991 3.765651 11.340369 15 C 4.254867 3.184468 2.853998 4.627167 12.020870 16 C 4.134121 3.712020 3.436386 5.564545 12.877686 17 C 4.748582 4.275339 4.388394 6.604781 13.668438 18 C 5.450288 4.460540 4.869294 6.844285 13.644612 19 C 5.510553 4.004468 4.456831 6.135104 12.877698 20 C 4.928068 3.316037 3.462451 5.029507 12.083989 21 C 5.697577 4.541675 3.749410 2.371712 9.903225 22 C 6.702351 5.795561 4.847002 1.338985 8.877931 23 C 8.472038 7.948168 6.827740 2.298597 7.751275 24 C 8.855506 7.977753 7.006707 1.335495 6.838939 25 C 10.274750 9.277006 8.366926 2.431780 5.371339 26 C 11.287425 10.449915 9.456066 3.706328 4.818496 27 C 12.600546 11.663740 10.719155 4.844968 3.498960 28 C 12.986646 11.831967 11.010345 5.044887 2.586934 29 C 12.123757 10.815568 10.096619 4.204397 3.501171 30 C 10.755922 9.499328 8.748291 2.823243 4.819144 31 C 14.388557 13.178989 12.390491 6.441276 1.158912 32 H 2.146006 2.092910 3.116142 8.863383 16.317321 33 H 2.145973 3.226841 2.126540 6.617411 14.068165 34 H 3.982588 4.115743 3.585497 5.771345 13.105452 35 H 6.247954 5.347409 5.869326 7.768619 14.317248 36 H 6.178852 4.667848 4.143130 2.546892 9.700822 37 H 9.208078 8.854528 7.678704 3.330470 7.686059 38 H 11.149640 10.519571 9.434185 4.061392 5.615882 39 H 13.407973 12.572435 11.577645 5.804600 3.479678 40 H 12.606522 11.150248 10.541263 4.841087 3.482730 41 H 10.143639 8.743717 8.100957 2.461008 5.635567 42 H 4.201716 2.489455 2.046351 4.759820 11.951967 43 H 4.001121 3.234723 2.078113 4.633414 11.900295 11 12 13 14 15 11 C 0.000000 12 C 2.085879 0.000000 13 C 3.456782 2.514024 0.000000 14 C 4.246348 3.199599 1.545258 0.000000 15 C 3.975915 3.591398 2.541086 1.558121 0.000000 16 C 4.075066 3.708788 3.553339 2.556823 1.394197 17 C 4.475024 4.659175 4.681157 3.819999 2.386640 18 C 4.838658 5.424667 5.063378 4.345758 2.787987 19 C 4.721267 5.320611 4.404819 3.848235 2.421337 20 C 4.267931 4.458725 3.138064 2.574819 1.390466 21 C 5.588994 4.607211 2.502113 1.470971 2.420675 22 C 6.774386 5.514975 3.577285 2.557447 3.601085 23 C 8.802026 7.211667 5.631702 4.713333 5.819111 24 C 8.976235 7.625198 5.686937 4.775495 5.738176 25 C 10.331011 9.050304 7.006316 6.141914 7.010104 26 C 11.453642 10.030024 8.119930 7.270892 8.212996 27 C 12.710512 11.349512 9.354480 8.527697 9.405949 28 C 12.952846 11.774671 9.614527 8.810475 9.558457 29 C 11.977691 10.959221 8.700435 7.911012 8.552975 30 C 10.639285 9.589088 7.361442 6.541049 7.226050 31 C 14.321795 13.181939 10.986274 10.203453 10.910609 32 H 1.077244 3.125385 4.440132 5.195418 4.718237 33 H 3.142439 1.075952 2.842190 3.313234 3.997899 34 H 4.276586 3.494186 3.789176 2.786325 2.174071 35 H 5.598870 6.363288 6.133027 5.426553 3.868463 36 H 5.837014 5.198810 2.905268 2.185694 2.663939 37 H 9.643136 7.941837 6.539990 5.656905 6.778540 38 H 11.442637 9.874085 8.157683 7.313876 8.347340 39 H 13.586394 12.140340 10.230956 9.411534 10.333412 40 H 12.352264 11.488843 9.153298 8.404771 8.925529 41 H 9.918719 9.032595 6.728797 5.932240 6.494307 42 H 3.738540 3.331571 1.083282 2.174998 2.845847 43 H 4.120774 2.787540 1.088073 2.149171 3.470151 16 17 18 19 20 16 C 0.000000 17 C 1.382894 0.000000 18 C 2.428015 1.392811 0.000000 19 C 2.799018 2.390580 1.381155 0.000000 20 C 2.391152 2.714301 2.362697 1.364199 0.000000 21 C 3.544540 4.673900 4.970885 4.261883 2.985374 22 C 4.484055 5.654272 6.071280 5.473247 4.274905 23 C 6.417099 7.611493 8.206117 7.769075 6.634886 24 C 6.528925 7.615424 7.979310 7.373919 6.281245 25 C 7.831246 8.829246 9.073828 8.407078 7.393043 26 C 8.944185 9.979024 10.317639 9.721073 8.698218 27 C 10.166997 11.139246 11.387423 10.746487 9.780700 28 C 10.406538 11.277622 11.355711 10.620311 9.736780 29 C 9.473689 10.280219 10.243613 9.436438 8.595375 30 C 8.152033 9.015405 9.046362 8.257740 7.347611 31 C 11.764501 12.587814 12.604974 11.849758 11.019183 32 H 4.719944 4.834170 5.027626 4.988086 4.798111 33 H 4.038342 5.141825 6.065659 6.018299 5.068228 34 H 1.079210 2.125635 3.391589 3.876684 3.388779 35 H 3.386324 2.130808 1.085565 2.170818 3.366271 36 H 3.945249 4.855037 4.842621 3.895925 2.682971 37 H 7.271812 8.472627 9.145640 8.779150 7.659835 38 H 8.982280 10.085410 10.561779 10.054475 8.988480 39 H 11.042938 12.039434 12.348055 11.749997 10.772954 40 H 9.891526 10.600562 10.424403 9.552528 8.803274 41 H 7.492164 8.286924 8.204514 7.341991 6.471255 42 H 4.062887 5.009061 5.095748 4.185473 2.941245 43 H 4.396288 5.620695 6.101127 5.464767 4.166908 21 22 23 24 25 21 C 0.000000 22 C 1.378833 0.000000 23 C 3.781028 2.417236 0.000000 24 C 3.519398 2.219346 1.400183 0.000000 25 C 4.794680 3.598220 2.549160 1.467849 0.000000 26 C 6.008063 4.718062 3.011886 2.500370 1.397158 27 C 7.203320 5.972434 4.393160 3.766027 2.413688 28 C 7.396069 6.315615 5.203425 4.252039 2.784406 29 C 6.455241 5.536146 4.958212 3.746354 2.414126 30 C 5.092532 4.155527 3.786226 2.471353 1.398005 31 C 8.774302 7.728007 6.606134 5.680038 4.212427 32 H 6.497523 7.732961 9.819934 9.943064 11.274298 33 H 4.639503 5.305365 6.696225 7.286333 8.735646 34 H 3.873673 4.589865 6.227803 6.568997 7.934993 35 H 6.003777 7.063494 9.146669 8.888136 9.922114 36 H 1.080649 2.084295 4.445989 3.858071 4.913709 37 H 4.824101 3.476341 1.077306 2.229666 2.932301 38 H 6.188048 4.829696 2.704414 2.735950 2.159043 39 H 8.135138 6.857934 5.044953 4.639250 3.393733 40 H 6.935362 6.176553 5.900424 4.611588 3.394762 41 H 4.463578 3.767302 4.057995 2.659450 2.141978 42 H 2.687612 3.876154 6.070454 5.885729 7.079810 43 H 2.819930 3.544677 5.262619 5.458348 6.779910 26 27 28 29 30 26 C 0.000000 27 C 1.382254 0.000000 28 C 2.403418 1.397427 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412390 2.784540 2.402829 1.381378 0.000000 31 C 3.708047 2.445044 1.428022 2.446867 3.708283 32 H 12.430699 13.668241 13.857165 12.835731 11.514225 33 H 9.602657 10.952601 11.495203 10.789141 9.417501 34 H 8.932805 10.210641 10.590321 9.770803 8.429659 35 H 11.161717 12.186205 12.102177 10.973840 9.830854 36 H 6.236567 7.305900 7.293717 6.205113 4.908903 37 H 2.875286 4.205536 5.250571 5.290471 4.304219 38 H 1.080263 2.124306 3.375972 3.865500 3.398308 39 H 2.141189 1.079868 2.151042 3.401027 3.864390 40 H 3.865339 3.400855 2.151406 1.080034 2.141225 41 H 3.386776 3.864154 3.385832 2.140025 1.079693 42 H 8.276740 9.425815 9.537997 8.524976 7.240120 43 H 7.780776 9.034282 9.398785 8.594854 7.269207 31 32 33 34 35 31 C 0.000000 32 H 15.209964 0.000000 33 H 12.914801 4.154012 0.000000 34 H 11.974945 5.002073 3.573158 0.000000 35 H 13.308358 5.621503 7.025221 4.250119 0.000000 36 H 8.609544 6.645463 5.405621 4.509027 5.823698 37 H 6.580750 10.678546 7.321488 6.974005 10.070662 38 H 4.567350 12.453727 9.341724 8.841862 11.433741 39 H 2.664981 14.564937 11.677904 11.018522 13.147820 40 H 2.667168 13.156441 11.406280 10.288523 11.097203 41 H 4.583890 10.746064 8.971183 7.883534 8.975922 42 H 10.860636 4.577933 3.827351 4.525697 6.129745 43 H 10.774613 5.145547 2.780166 4.436544 7.177569 36 37 38 39 40 36 H 0.000000 37 H 5.520402 0.000000 38 H 6.588118 2.203357 0.000000 39 H 8.303320 4.646654 2.446882 0.000000 40 H 6.528458 6.311932 4.945480 4.291352 0.000000 41 H 4.101873 4.785422 4.287548 4.944018 2.473016 42 H 2.671984 7.040482 8.443050 10.354002 8.865248 43 H 3.375829 6.083639 7.729590 9.850162 9.128587 41 42 43 41 H 0.000000 42 H 6.505770 0.000000 43 H 6.758652 1.779713 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355032 0.0584610 0.0556817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4502078163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4150062729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000355 -0.000192 0.000119 Rot= 1.000000 0.000003 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3336 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2961 851. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003849 0.000002648 0.000002396 2 9 -0.000000509 0.000000759 -0.000001208 3 9 -0.000000759 -0.000004098 -0.000002093 4 8 -0.000002858 -0.000006465 0.000004945 5 1 0.000001156 0.000001218 -0.000002610 6 7 -0.000001214 0.000003706 -0.000006541 7 7 -0.000001898 -0.000006450 -0.000003562 8 7 -0.000000865 -0.000005851 -0.000002771 9 7 0.000001894 0.000001927 -0.000004939 10 7 0.000005757 -0.000000298 0.000001952 11 6 -0.000001035 0.000006188 -0.000008540 12 6 -0.000003094 0.000002143 0.000011753 13 6 -0.000007168 -0.000001736 0.000004691 14 6 0.000001614 0.000007902 -0.000001182 15 6 0.000001922 -0.000006251 0.000007940 16 6 -0.000001489 0.000004706 -0.000002218 17 6 -0.000003611 0.000000461 0.000000454 18 6 0.000000568 0.000001630 0.000002281 19 6 -0.000001059 0.000003138 0.000001512 20 6 0.000003230 0.000005665 0.000000191 21 6 0.000000299 -0.000002235 -0.000008185 22 6 -0.000000542 -0.000003740 0.000004232 23 6 0.000003793 -0.000000502 -0.000006704 24 6 -0.000003240 -0.000001281 0.000007418 25 6 0.000001634 0.000002472 -0.000001025 26 6 0.000001519 -0.000002131 -0.000002414 27 6 0.000001233 0.000001628 0.000003094 28 6 0.000005317 -0.000002923 -0.000001652 29 6 0.000001996 0.000001785 0.000002807 30 6 0.000002918 -0.000003070 -0.000001168 31 6 -0.000001519 -0.000000576 0.000000580 32 1 -0.000001483 -0.000000275 -0.000002230 33 1 -0.000002658 -0.000000269 0.000000124 34 1 -0.000003383 0.000000559 -0.000000117 35 1 -0.000002537 0.000001692 0.000001398 36 1 0.000001014 0.000001501 0.000001533 37 1 0.000000167 -0.000001352 -0.000000449 38 1 0.000000413 -0.000000475 -0.000000060 39 1 0.000001994 -0.000000868 -0.000000091 40 1 0.000003229 -0.000000706 0.000000699 41 1 0.000001670 0.000000354 0.000001006 42 1 0.000001784 0.000000023 -0.000000263 43 1 -0.000000351 -0.000000551 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011753 RMS 0.000003291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011027 RMS 0.000001930 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.81D-09 DEPred=-7.32D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.12D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00493 0.00617 0.00938 0.01130 Eigenvalues --- 0.01267 0.01508 0.01539 0.01654 0.01838 Eigenvalues --- 0.01857 0.01905 0.01985 0.02078 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02209 0.02223 Eigenvalues --- 0.02225 0.02236 0.02253 0.02258 0.02259 Eigenvalues --- 0.02271 0.02306 0.02321 0.02386 0.02463 Eigenvalues --- 0.02512 0.02543 0.02577 0.03666 0.05250 Eigenvalues --- 0.05383 0.05595 0.06243 0.06645 0.07682 Eigenvalues --- 0.08010 0.08275 0.09206 0.11953 0.12761 Eigenvalues --- 0.15855 0.15863 0.15956 0.15995 0.16001 Eigenvalues --- 0.16003 0.16010 0.16034 0.16095 0.16212 Eigenvalues --- 0.16343 0.16501 0.19922 0.21966 0.22045 Eigenvalues --- 0.22956 0.23096 0.23221 0.23647 0.23777 Eigenvalues --- 0.23967 0.23997 0.24921 0.24964 0.25028 Eigenvalues --- 0.25082 0.25318 0.25841 0.26005 0.26624 Eigenvalues --- 0.28167 0.28395 0.32341 0.33672 0.34910 Eigenvalues --- 0.35026 0.35453 0.35476 0.35794 0.35807 Eigenvalues --- 0.35876 0.35911 0.35951 0.36068 0.36154 Eigenvalues --- 0.36322 0.36424 0.36899 0.38556 0.40299 Eigenvalues --- 0.41278 0.41523 0.42213 0.42413 0.42958 Eigenvalues --- 0.43965 0.45192 0.45790 0.46144 0.46631 Eigenvalues --- 0.46905 0.47227 0.47285 0.47871 0.49220 Eigenvalues --- 0.50214 0.51092 0.52305 0.52509 0.54133 Eigenvalues --- 0.54427 0.54742 0.55542 0.56812 0.57746 Eigenvalues --- 0.60820 0.70320 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.47023321D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59608 -0.59608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024381 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33943 -0.00000 0.00002 -0.00002 0.00001 3.33943 R2 3.17687 -0.00000 -0.00001 -0.00001 -0.00002 3.17685 R3 2.54584 0.00000 -0.00001 0.00001 -0.00001 2.54583 R4 2.59554 -0.00000 0.00001 -0.00001 0.00000 2.59554 R5 1.82342 -0.00000 -0.00001 -0.00000 -0.00001 1.82341 R6 2.66125 0.00001 0.00003 0.00000 0.00003 2.66128 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48938 0.00001 0.00000 0.00001 0.00001 2.48939 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 -0.00000 0.00000 -0.00000 2.48876 R11 2.54045 -0.00001 -0.00000 -0.00001 -0.00001 2.54044 R12 2.71894 0.00000 0.00001 0.00000 0.00001 2.71895 R13 2.53032 -0.00000 -0.00002 0.00001 -0.00001 2.53030 R14 2.52372 0.00000 0.00001 0.00000 0.00001 2.52373 R15 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 R16 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 -0.00000 0.00000 0.00000 2.03326 R18 2.92011 -0.00000 -0.00004 0.00000 -0.00004 2.92008 R19 2.04711 0.00000 -0.00000 0.00000 -0.00000 2.04711 R20 2.05616 0.00000 -0.00000 0.00000 -0.00000 2.05616 R21 2.94442 -0.00000 -0.00001 -0.00001 -0.00002 2.94440 R22 2.77973 -0.00001 0.00001 -0.00001 -0.00000 2.77973 R23 2.63465 0.00000 0.00000 0.00000 0.00000 2.63465 R24 2.62760 0.00000 0.00001 0.00000 0.00002 2.62762 R25 2.61329 -0.00000 -0.00000 0.00000 -0.00000 2.61329 R26 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 R27 2.63203 0.00000 0.00001 -0.00000 0.00001 2.63204 R28 2.61000 0.00000 -0.00000 0.00000 0.00000 2.61000 R29 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R30 2.57796 0.00000 -0.00001 0.00000 -0.00001 2.57796 R31 2.60562 0.00000 0.00000 -0.00000 0.00000 2.60562 R32 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R33 2.64596 0.00000 -0.00001 0.00001 0.00000 2.64596 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 -0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 -0.00000 0.00000 -0.00000 2.64024 R37 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61209 R39 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R40 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R42 2.64197 0.00000 0.00000 -0.00000 0.00000 2.64198 R43 2.69857 0.00000 -0.00000 0.00000 -0.00000 2.69857 R44 2.61043 0.00000 -0.00000 0.00000 0.00000 2.61043 R45 2.04097 -0.00000 -0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 A1 1.55296 0.00000 -0.00001 0.00000 -0.00000 1.55296 A2 1.90532 -0.00000 0.00000 -0.00001 -0.00000 1.90532 A3 1.78873 0.00000 0.00000 0.00001 0.00001 1.78873 A4 1.78485 0.00001 0.00000 0.00001 0.00001 1.78486 A5 1.91571 -0.00000 -0.00000 -0.00000 -0.00000 1.91571 A6 2.10606 0.00000 -0.00001 0.00001 0.00000 2.10606 A7 2.25426 -0.00000 0.00002 -0.00002 0.00001 2.25427 A8 1.95758 -0.00000 0.00001 -0.00000 0.00000 1.95759 A9 2.01068 -0.00001 -0.00000 -0.00001 -0.00002 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15076 A11 2.12172 0.00000 0.00000 0.00001 0.00001 2.12173 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21930 0.00000 0.00001 0.00000 0.00001 2.21932 A14 2.13920 -0.00000 -0.00001 -0.00000 -0.00001 2.13919 A15 1.93141 -0.00000 -0.00001 -0.00000 -0.00001 1.93140 A16 1.87842 -0.00000 -0.00001 0.00000 -0.00001 1.87842 A17 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91770 A18 1.92758 0.00000 0.00002 0.00001 0.00002 1.92760 A19 1.88748 0.00000 0.00001 0.00000 0.00001 1.88750 A20 1.92154 -0.00000 -0.00001 -0.00000 -0.00002 1.92152 A21 1.83197 -0.00000 -0.00001 -0.00000 -0.00001 1.83196 A22 1.94983 0.00000 -0.00000 0.00002 0.00002 1.94985 A23 1.95803 -0.00000 -0.00001 -0.00002 -0.00002 1.95800 A24 1.91867 0.00000 0.00003 0.00000 0.00004 1.91871 A25 1.95619 0.00000 0.00007 -0.00002 0.00005 1.95625 A26 1.85111 -0.00000 -0.00008 0.00001 -0.00007 1.85104 A27 2.09267 0.00001 0.00001 0.00002 0.00003 2.09270 A28 2.12181 -0.00000 0.00000 -0.00001 -0.00001 2.12180 A29 2.06540 -0.00000 -0.00001 -0.00001 -0.00002 2.06538 A30 2.06819 0.00000 0.00001 0.00000 0.00001 2.06820 A31 2.13851 0.00000 -0.00002 0.00001 -0.00000 2.13851 A32 2.07470 -0.00000 0.00001 -0.00001 -0.00001 2.07469 A33 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 A34 2.08911 0.00000 0.00001 0.00000 0.00001 2.08912 A35 2.12978 -0.00000 -0.00001 0.00000 -0.00001 2.12977 A36 2.07757 0.00000 0.00001 0.00000 0.00001 2.07758 A37 2.06035 -0.00000 -0.00002 -0.00000 -0.00002 2.06033 A38 2.14406 0.00000 0.00001 -0.00000 0.00001 2.14407 A39 2.07294 -0.00000 -0.00001 -0.00001 -0.00002 2.07292 A40 2.04133 -0.00000 -0.00001 -0.00001 -0.00002 2.04131 A41 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A42 2.14745 0.00000 0.00001 0.00001 0.00002 2.14747 A43 2.22722 -0.00000 0.00001 -0.00001 0.00000 2.22722 A44 2.04287 0.00000 -0.00001 0.00001 -0.00000 2.04287 A45 2.01301 -0.00000 0.00000 -0.00000 -0.00000 2.01301 A46 1.96780 0.00000 -0.00000 0.00000 0.00000 1.96780 A47 2.19299 -0.00000 -0.00001 0.00000 -0.00001 2.19298 A48 2.12110 -0.00000 0.00001 -0.00000 0.00001 2.12110 A49 1.95135 0.00000 0.00001 0.00000 0.00001 1.95136 A50 2.10075 -0.00000 -0.00001 -0.00000 -0.00001 2.10074 A51 2.23106 0.00000 0.00000 0.00000 0.00000 2.23106 A52 1.99505 -0.00000 -0.00001 -0.00001 -0.00001 1.99504 A53 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A54 2.18923 0.00000 0.00001 0.00000 0.00001 2.18925 A55 2.12118 -0.00000 0.00000 -0.00000 -0.00000 2.12118 A56 2.07941 0.00000 -0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 -0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 -0.00000 -0.00000 -0.00000 2.10398 A59 2.10712 0.00000 0.00001 0.00000 0.00001 2.10713 A60 2.07207 0.00000 -0.00000 0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A63 2.09402 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A66 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 -0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 0.00000 2.10465 A71 2.07859 0.00000 -0.00000 0.00000 0.00000 2.07860 A72 2.09994 -0.00000 -0.00000 -0.00000 -0.00001 2.09994 A73 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 A74 3.14122 0.00000 -0.00002 0.00005 0.00003 3.14125 D1 -0.00508 -0.00000 -0.00001 -0.00003 -0.00003 -0.00512 D2 3.08214 -0.00000 -0.00003 0.00001 -0.00002 3.08212 D3 0.00097 0.00000 0.00001 0.00003 0.00004 0.00101 D4 3.13576 0.00000 0.00003 0.00001 0.00004 3.13580 D5 -2.85040 0.00000 0.00003 0.00011 0.00015 -2.85026 D6 -0.77178 0.00000 0.00007 0.00013 0.00020 -0.77159 D7 1.30428 0.00000 -0.00004 0.00015 0.00011 1.30438 D8 0.00348 0.00000 0.00001 -0.00004 -0.00003 0.00345 D9 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D10 -0.01179 -0.00000 0.00001 0.00000 0.00001 -0.01177 D11 3.13276 -0.00000 -0.00002 0.00002 -0.00000 3.13276 D12 -0.01311 -0.00000 0.00003 -0.00005 -0.00002 -0.01313 D13 -3.03773 -0.00000 -0.00011 0.00000 -0.00011 -3.03784 D14 0.00596 0.00000 -0.00002 0.00005 0.00003 0.00599 D15 -3.12811 0.00000 -0.00002 0.00001 -0.00000 -3.12811 D16 0.01649 0.00000 -0.00002 0.00003 0.00001 0.01650 D17 -3.12790 0.00000 0.00000 0.00002 0.00002 -3.12788 D18 3.02827 0.00000 0.00012 -0.00003 0.00010 3.02836 D19 -0.11612 0.00000 0.00015 -0.00004 0.00011 -0.11601 D20 1.75472 -0.00000 0.00011 -0.00006 0.00005 1.75477 D21 -0.35298 -0.00000 0.00010 -0.00006 0.00003 -0.35294 D22 -2.44531 0.00000 0.00012 -0.00006 0.00006 -2.44525 D23 -1.24476 0.00000 -0.00006 0.00000 -0.00005 -1.24481 D24 2.93073 -0.00000 -0.00006 -0.00000 -0.00007 2.93067 D25 0.83840 0.00000 -0.00004 -0.00000 -0.00004 0.83836 D26 0.00793 0.00000 0.00000 0.00002 0.00002 0.00795 D27 -3.08183 -0.00000 0.00003 -0.00002 0.00001 -3.08182 D28 -0.00731 0.00000 0.00001 0.00001 0.00001 -0.00729 D29 -3.13903 -0.00000 -0.00001 -0.00001 -0.00002 -3.13905 D30 1.21200 0.00000 -0.00002 0.00004 0.00002 1.21202 D31 -0.88742 -0.00000 -0.00002 0.00001 -0.00001 -0.88743 D32 -2.94150 0.00000 0.00001 0.00000 0.00002 -2.94148 D33 -2.99297 0.00000 -0.00002 0.00004 0.00002 -2.99295 D34 1.19080 -0.00000 -0.00003 0.00002 -0.00001 1.19079 D35 -0.86328 0.00000 0.00000 0.00001 0.00001 -0.86327 D36 -0.88929 0.00000 -0.00002 0.00004 0.00002 -0.88927 D37 -2.98870 -0.00000 -0.00003 0.00002 -0.00001 -2.98871 D38 1.24041 0.00000 0.00000 0.00001 0.00001 1.24042 D39 -0.06808 -0.00000 0.00005 -0.00001 0.00004 -0.06804 D40 -3.12083 -0.00000 0.00004 -0.00003 0.00001 -3.12082 D41 1.95841 0.00000 0.00006 -0.00000 0.00006 1.95847 D42 -1.09434 0.00000 0.00004 -0.00001 0.00003 -1.09431 D43 -2.20652 0.00000 0.00011 -0.00001 0.00010 -2.20642 D44 1.02391 0.00000 0.00010 -0.00003 0.00007 1.02399 D45 0.09772 -0.00000 -0.00003 -0.00008 -0.00010 0.09762 D46 -3.02939 -0.00000 0.00000 -0.00008 -0.00008 -3.02947 D47 -1.95827 -0.00000 -0.00006 -0.00005 -0.00011 -1.95838 D48 1.19780 -0.00000 -0.00003 -0.00006 -0.00009 1.19771 D49 2.23096 -0.00000 -0.00009 -0.00005 -0.00014 2.23082 D50 -0.89615 -0.00000 -0.00006 -0.00006 -0.00012 -0.89627 D51 -3.08446 -0.00000 -0.00002 -0.00004 -0.00005 -3.08452 D52 -0.00774 -0.00000 -0.00001 -0.00002 -0.00003 -0.00777 D53 -0.02886 -0.00000 0.00000 -0.00003 -0.00002 -0.02889 D54 3.04786 -0.00000 0.00000 -0.00001 -0.00000 3.04785 D55 0.04513 0.00000 0.00003 0.00005 0.00009 0.04522 D56 3.13672 0.00000 0.00004 0.00006 0.00010 3.13682 D57 -3.00896 0.00000 0.00002 0.00004 0.00005 -3.00890 D58 0.08263 0.00000 0.00003 0.00004 0.00007 0.08270 D59 3.13692 -0.00000 -0.00001 -0.00002 -0.00003 3.13689 D60 -0.05780 -0.00000 -0.00004 -0.00000 -0.00004 -0.05784 D61 0.05778 -0.00000 -0.00002 -0.00004 -0.00005 0.05773 D62 -3.13694 -0.00000 -0.00004 -0.00002 -0.00006 -3.13700 D63 -3.10133 0.00000 0.00002 0.00004 0.00006 -3.10127 D64 0.09147 0.00000 0.00005 0.00003 0.00008 0.09155 D65 0.09417 0.00000 0.00005 0.00002 0.00007 0.09423 D66 -2.99622 0.00000 0.00007 0.00001 0.00009 -2.99613 D67 -0.04099 -0.00000 -0.00002 -0.00000 -0.00002 -0.04101 D68 3.04682 -0.00000 -0.00005 0.00000 -0.00005 3.04677 D69 3.04325 -0.00000 -0.00001 -0.00002 -0.00003 3.04322 D70 -0.04691 -0.00000 -0.00002 -0.00003 -0.00005 -0.04696 D71 0.09010 -0.00000 0.00009 -0.00007 0.00001 0.09011 D72 -3.11033 -0.00000 0.00006 -0.00003 0.00002 -3.11030 D73 -3.06576 -0.00000 0.00006 -0.00006 -0.00001 -3.06577 D74 0.01700 -0.00000 0.00003 -0.00003 0.00000 0.01700 D75 0.00336 -0.00000 -0.00001 -0.00003 -0.00004 0.00332 D76 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D77 -3.13081 -0.00000 -0.00003 -0.00001 -0.00004 -3.13084 D78 0.00033 0.00000 -0.00002 0.00001 -0.00001 0.00032 D79 -3.08236 -0.00000 -0.00023 -0.00002 -0.00025 -3.08261 D80 0.06014 -0.00000 -0.00023 -0.00002 -0.00025 0.05989 D81 0.07027 -0.00000 -0.00025 -0.00003 -0.00028 0.06999 D82 -3.07042 -0.00000 -0.00024 -0.00003 -0.00028 -3.07070 D83 -3.13836 -0.00000 0.00000 -0.00000 0.00000 -3.13836 D84 0.00828 -0.00000 -0.00002 -0.00000 -0.00002 0.00827 D85 0.00233 -0.00000 -0.00000 -0.00000 -0.00001 0.00233 D86 -3.13421 -0.00000 -0.00002 -0.00000 -0.00003 -3.13424 D87 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D90 3.14087 0.00000 0.00000 0.00000 0.00001 3.14087 D91 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D93 3.13587 0.00000 0.00002 0.00000 0.00002 3.13589 D94 -0.00422 0.00000 0.00001 0.00000 0.00001 -0.00421 D95 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13911 0.00000 0.00001 -0.00000 0.00001 3.13912 D98 -0.00201 -0.00000 0.00001 -0.00000 0.00000 -0.00201 D99 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D105 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001233 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-3.118938D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234482 5.339280 7.762839 2 9 0 -0.204954 7.360792 1.438354 3 9 0 3.013862 10.100017 4.844469 4 8 0 2.772241 5.895677 5.090485 5 1 0 1.827988 5.707175 5.028020 6 7 0 4.863623 6.233602 1.515889 7 7 0 4.814899 8.237514 2.555707 8 7 0 4.708001 7.231923 3.452156 9 7 0 1.910090 7.712404 8.767108 10 7 0 -0.147237 9.180466 15.916745 11 6 0 4.909599 7.586395 1.414852 12 6 0 4.726850 6.049350 2.813077 13 6 0 4.452974 7.510445 4.840521 14 6 0 2.960987 7.288637 5.175989 15 6 0 2.067384 8.055267 4.155470 16 6 0 1.279297 7.345073 3.250852 17 6 0 0.550217 8.053220 2.313109 18 6 0 0.528957 9.445713 2.291926 19 6 0 1.344665 10.141933 3.162263 20 6 0 2.109276 9.440973 4.048297 21 6 0 2.608046 7.816571 6.502816 22 6 0 2.242500 7.100892 7.623247 23 6 0 1.787230 5.499185 9.375461 24 6 0 1.659672 6.842564 9.749060 25 6 0 1.274848 7.322379 11.081826 26 6 0 1.074604 6.440044 12.146455 27 6 0 0.708729 6.913872 13.392350 28 6 0 0.538856 8.287076 13.587935 29 6 0 0.738885 9.178397 12.529566 30 6 0 1.104182 8.694470 11.288365 31 6 0 0.160294 8.780337 14.873481 32 1 0 5.022408 8.104844 0.477333 33 1 0 4.641809 5.109900 3.330644 34 1 0 1.262800 6.266499 3.217631 35 1 0 -0.169049 9.935404 1.620029 36 1 0 2.620926 8.890351 6.623787 37 1 0 1.628533 4.625713 9.985749 38 1 0 1.206849 5.376122 12.013993 39 1 0 0.555492 6.228924 14.213007 40 1 0 0.606762 10.238908 12.685550 41 1 0 1.260530 9.373044 10.463242 42 1 0 4.733284 8.540384 5.025320 43 1 0 5.043610 6.844266 5.466024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073647 0.000000 3 F 5.638168 5.428237 0.000000 4 O 2.782129 4.934401 4.218458 0.000000 5 H 2.789233 4.444435 4.553795 0.964909 0.000000 6 N 6.836416 5.192980 5.426806 4.155215 4.671967 7 N 6.494038 5.216900 3.457033 4.010205 4.629965 8 N 5.318118 5.311228 3.610347 2.866503 3.619762 9 N 2.597211 7.635947 4.722935 4.190628 4.243638 10 N 9.322740 14.592408 11.551339 11.684225 11.598690 11 C 7.245876 5.119580 4.655576 4.575708 5.107130 12 C 5.587149 5.285115 4.844459 3.005112 3.664213 13 C 4.263286 5.770046 2.962591 2.344103 3.190217 14 C 3.319578 4.898806 2.831353 1.408287 1.951051 15 C 4.518586 3.609507 2.356171 2.456604 2.516384 16 C 5.029276 2.342733 3.624645 2.777387 2.478325 17 C 6.316785 1.347196 4.082488 4.160072 3.808853 18 C 7.050000 2.369411 3.621925 5.046485 4.811482 19 C 6.709885 3.620488 2.370188 4.877162 4.835465 20 C 5.535105 4.061357 1.373501 3.754305 3.870429 21 C 2.804314 5.811152 2.851128 2.389869 2.689435 22 C 1.767153 6.656612 4.160692 2.854480 2.974806 23 C 1.681117 8.392381 6.572837 4.414576 4.352605 24 C 2.556432 8.533067 6.041511 4.882288 4.858566 25 C 3.983623 9.756426 7.045854 6.338283 6.289945 26 C 4.666164 10.823515 8.394947 7.277707 7.195610 27 C 6.041412 11.997191 9.409114 8.614858 8.524721 28 C 6.745102 12.207522 9.266100 9.105683 9.032713 29 C 6.300580 11.278719 8.067566 8.381570 8.337188 30 C 4.996420 10.025730 6.866312 7.002099 6.974220 31 C 8.167274 13.514850 10.510257 10.528559 10.447901 32 H 8.276441 5.366795 5.204502 5.587919 6.054906 33 H 5.048979 5.669074 5.462888 2.685101 3.339972 34 H 4.739495 2.552961 4.517597 2.433825 1.977318 35 H 8.039617 2.581263 4.533766 6.083966 5.786231 36 H 3.749251 6.100317 2.187159 3.367787 3.647990 37 H 2.411987 9.159711 7.636747 5.185026 5.078230 38 H 4.373750 10.852476 8.773970 7.117257 7.021341 39 H 6.724221 12.847225 10.430650 9.393905 9.287382 40 H 7.133646 11.637949 8.203412 9.013211 8.981412 41 H 4.950961 9.361913 5.930707 6.576008 6.580444 42 H 4.897458 6.216426 2.328427 3.293086 4.058057 43 H 3.928300 6.635990 3.886660 2.489974 3.438757 6 7 8 9 10 6 N 0.000000 7 N 2.258154 0.000000 8 N 2.184032 1.351393 0.000000 9 N 7.968087 6.877148 6.025602 0.000000 10 N 15.529888 14.283882 13.517993 7.583212 0.000000 11 C 1.357340 1.316995 2.077716 7.941575 15.440776 12 C 1.317328 2.205007 1.344343 6.793407 14.327133 13 C 3.584988 2.424870 1.438808 4.682428 12.109239 14 C 4.257870 3.347123 2.454969 3.765648 11.340367 15 C 4.254974 3.184539 2.854015 4.627040 12.020741 16 C 4.134351 3.712163 3.436472 5.564344 12.877443 17 C 4.748899 4.275550 4.388522 6.604507 13.668066 18 C 5.450617 4.460787 4.869436 6.843967 13.644167 19 C 5.510777 4.004653 4.456930 6.134868 12.877384 20 C 4.928159 3.316102 3.462464 5.029394 12.083864 21 C 5.697619 4.541702 3.749420 2.371711 9.903225 22 C 6.702410 5.795611 4.847047 1.338978 8.877927 23 C 8.472098 7.948224 6.827798 2.298593 7.751283 24 C 8.855578 7.977824 7.006776 1.335500 6.838936 25 C 10.274818 9.277075 8.366993 2.431783 5.371337 26 C 11.287525 10.450031 9.456187 3.706335 4.818496 27 C 12.600645 11.663854 10.719271 4.844975 3.498957 28 C 12.986711 11.832035 11.010410 5.044888 2.586934 29 C 12.123793 10.815591 10.096633 4.204395 3.501172 30 C 10.755955 9.499344 8.748298 2.823239 4.819144 31 C 14.388622 13.179058 12.390556 6.441278 1.158913 32 H 2.146010 2.092916 3.116154 8.863459 16.317403 33 H 2.145984 3.226834 2.126530 6.617436 14.068206 34 H 3.982830 4.115877 3.585590 5.771163 13.105224 35 H 6.248357 5.347715 5.869507 7.768223 14.316651 36 H 6.178886 4.667868 4.143128 2.546895 9.700823 37 H 9.208130 8.854578 7.678756 3.330469 7.686082 38 H 11.149774 10.519731 9.434357 4.061406 5.615876 39 H 13.408089 12.572574 11.577791 5.804607 3.479677 40 H 12.606533 11.150233 10.541237 4.841081 3.482734 41 H 10.143644 8.743688 8.100912 2.461000 5.635565 42 H 4.201707 2.489453 2.046351 4.759933 11.952085 43 H 4.001109 3.234717 2.078118 4.633549 11.900433 11 12 13 14 15 11 C 0.000000 12 C 2.085891 0.000000 13 C 3.456803 2.514028 0.000000 14 C 4.246398 3.199602 1.545239 0.000000 15 C 3.976055 3.591445 2.541094 1.558109 0.000000 16 C 4.075319 3.708930 3.553395 2.556837 1.394199 17 C 4.475377 4.659370 4.681231 3.820010 2.386649 18 C 4.839044 5.424868 5.063448 4.345753 2.787992 19 C 4.721543 5.320747 4.404868 3.848232 2.421355 20 C 4.268056 4.458764 3.138069 2.574811 1.390476 21 C 5.589052 4.607230 2.502138 1.470970 2.420604 22 C 6.774459 5.515022 3.577358 2.557449 3.600968 23 C 8.802099 7.211722 5.631788 4.713323 5.818965 24 C 8.976321 7.625263 5.687034 4.775499 5.738042 25 C 10.331094 9.050366 7.006407 6.141915 7.009967 26 C 11.453760 10.030129 8.120087 7.270898 8.212819 27 C 12.710628 11.349613 9.354627 8.527702 9.405779 28 C 12.952926 11.774730 9.614610 8.810473 9.558322 29 C 11.977737 10.959240 8.700456 7.911007 8.552883 30 C 10.639328 9.589103 7.361455 6.541043 7.225962 31 C 14.321875 13.181998 10.986356 10.203451 10.910476 32 H 1.077245 3.125398 4.440155 5.195480 4.718402 33 H 3.142452 1.075953 2.842183 3.313209 3.997898 34 H 4.276831 3.494347 3.789245 2.786354 2.174072 35 H 5.599339 6.363537 6.133114 5.426541 3.868464 36 H 5.837065 5.198819 2.905268 2.185692 2.663900 37 H 9.643201 7.941885 6.540070 5.656889 6.778391 38 H 11.442790 9.874233 8.157901 7.313892 8.347138 39 H 13.586529 12.140465 10.231137 9.411541 10.333218 40 H 12.352282 11.488831 9.153269 8.404760 8.925467 41 H 9.918729 9.032571 6.728742 5.932230 6.494270 42 H 3.738537 3.331563 1.083282 2.174997 2.845874 43 H 4.120766 2.787536 1.088072 2.149164 3.470158 16 17 18 19 20 16 C 0.000000 17 C 1.382892 0.000000 18 C 2.428011 1.392816 0.000000 19 C 2.799027 2.390593 1.381155 0.000000 20 C 2.391146 2.714295 2.362683 1.364196 0.000000 21 C 3.544454 4.673789 4.970746 4.261776 2.985317 22 C 4.483885 5.654053 6.071030 5.473062 4.274809 23 C 6.416864 7.611184 8.205779 7.768836 6.634763 24 C 6.528699 7.615113 7.978957 7.373667 6.281128 25 C 7.831008 8.828907 9.073436 8.406796 7.392917 26 C 8.943866 9.978577 10.317147 9.720731 8.698062 27 C 10.166684 11.138798 11.386920 10.746137 9.780546 28 C 10.406292 11.277256 11.355279 10.620003 9.736651 29 C 9.473524 10.279961 10.243281 9.436193 8.595279 30 C 8.151881 9.015171 9.046059 8.257513 7.347521 31 C 11.764254 12.587442 12.604530 11.849443 11.019055 32 H 4.720227 4.834587 5.028099 4.988424 4.798267 33 H 4.038422 5.141949 6.065787 6.018378 5.068229 34 H 1.079211 2.125631 3.391586 3.876694 3.388777 35 H 3.386311 2.130803 1.085567 2.170823 3.366261 36 H 3.945193 4.854953 4.842498 3.895824 2.682931 37 H 7.271570 8.472306 9.145293 8.778908 7.659711 38 H 8.981907 10.084897 10.561235 10.054107 8.988308 39 H 11.042578 12.038923 12.347495 11.749612 10.772782 40 H 9.891416 10.600375 10.424137 9.552324 8.803203 41 H 7.492102 8.286806 8.204322 7.341837 6.471206 42 H 4.062946 5.009138 5.095825 4.185532 2.941267 43 H 4.396345 5.620767 6.101190 5.464807 4.166912 21 22 23 24 25 21 C 0.000000 22 C 1.378835 0.000000 23 C 3.781019 2.417228 0.000000 24 C 3.519404 2.219348 1.400184 0.000000 25 C 4.794682 3.598218 2.549167 1.467847 0.000000 26 C 6.008072 4.718062 3.011886 2.500366 1.397157 27 C 7.203329 5.972435 4.393165 3.766024 2.413688 28 C 7.396069 6.315611 5.203433 4.252035 2.784405 29 C 6.455234 5.536140 4.958226 3.746355 2.414127 30 C 5.092524 4.155520 3.786238 2.471352 1.398005 31 C 8.774302 7.728002 6.606141 5.680034 4.212425 32 H 6.497591 7.733039 9.820006 9.943152 11.274383 33 H 4.639497 5.305391 6.696266 7.286380 8.735692 34 H 3.873609 4.589714 6.227573 6.568784 7.934770 35 H 6.003609 7.063190 9.146245 8.887690 9.921609 36 H 1.080650 2.084296 4.445984 3.858079 4.913712 37 H 4.824090 3.476332 1.077306 2.229668 2.932317 38 H 6.188070 4.829705 2.704410 2.735949 2.159045 39 H 8.135149 6.857935 5.044953 4.639245 3.393732 40 H 6.935348 6.176544 5.900437 4.611587 3.394762 41 H 4.463562 3.767295 4.058012 2.659454 2.141979 42 H 2.687664 3.876257 6.070573 5.885865 7.079942 43 H 2.819980 3.544811 5.262790 5.458520 6.780073 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403418 1.397426 0.000000 29 C 2.785329 2.423505 1.398073 0.000000 30 C 2.412390 2.784540 2.402828 1.381378 0.000000 31 C 3.708046 2.445041 1.428021 2.446867 3.708282 32 H 12.430813 13.668354 13.857248 12.835786 11.514277 33 H 9.602747 10.952687 11.495246 10.789145 9.417498 34 H 8.932493 10.210337 10.590091 9.770658 8.429528 35 H 11.161087 12.185553 12.101607 10.973395 9.830451 36 H 6.236584 7.305916 7.293717 6.205100 4.908887 37 H 2.875288 4.205549 5.250592 5.290501 4.304246 38 H 1.080262 2.124304 3.375969 3.865501 3.398309 39 H 2.141188 1.079868 2.151042 3.401029 3.864389 40 H 3.865341 3.400856 2.151408 1.080033 2.141224 41 H 3.386777 3.864153 3.385830 2.140022 1.079692 42 H 8.276952 9.426016 9.538122 8.525022 7.240156 43 H 7.781039 9.034527 9.398934 8.594908 7.269251 31 32 33 34 35 31 C 0.000000 32 H 15.210047 0.000000 33 H 12.914843 4.154026 0.000000 34 H 11.974713 5.002340 3.573261 0.000000 35 H 13.307767 5.622093 7.025386 4.250104 0.000000 36 H 8.609545 6.645527 5.405606 4.508991 5.823546 37 H 6.580771 10.678611 7.321523 6.973762 10.070223 38 H 4.567344 12.453872 9.341861 8.841486 11.433050 39 H 2.664980 14.565067 11.678015 11.018166 13.147093 40 H 2.667172 13.156470 11.406252 10.288435 11.096835 41 H 4.583888 10.746089 8.971143 7.883496 8.975654 42 H 10.860760 4.577933 3.827338 4.525765 6.129841 43 H 10.774758 5.145536 2.780165 4.436622 7.177648 36 37 38 39 40 36 H 0.000000 37 H 5.520396 0.000000 38 H 6.588151 2.203339 0.000000 39 H 8.303341 4.646656 2.446876 0.000000 40 H 6.528432 6.311964 4.945481 4.291354 0.000000 41 H 4.101839 4.785454 4.287551 4.944017 2.473011 42 H 2.672009 7.040596 8.443332 10.354246 8.865229 43 H 3.375838 6.083802 7.729947 9.850461 9.128569 41 42 43 41 H 0.000000 42 H 6.505716 0.000000 43 H 6.758595 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354877 0.0584619 0.0556828 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4503944362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4151931152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000196 -0.000131 0.000083 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 851. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000718 0.000004207 0.000000726 2 9 -0.000002542 0.000000806 -0.000001050 3 9 -0.000002174 -0.000003669 -0.000001974 4 8 -0.000000577 0.000002167 0.000001386 5 1 -0.000002829 0.000000052 -0.000002438 6 7 0.000000809 0.000001456 -0.000005052 7 7 0.000003191 -0.000000940 -0.000000381 8 7 -0.000000225 -0.000000450 -0.000002564 9 7 0.000000713 0.000002522 0.000001052 10 7 0.000005136 -0.000000955 0.000000334 11 6 -0.000007320 -0.000000976 -0.000002537 12 6 -0.000002899 0.000001096 0.000004734 13 6 -0.000003213 0.000001364 0.000000607 14 6 -0.000002606 -0.000004019 0.000002377 15 6 -0.000000491 0.000001051 0.000002076 16 6 -0.000001602 0.000000469 0.000000334 17 6 0.000000370 0.000003714 0.000002886 18 6 -0.000000908 -0.000000375 0.000000159 19 6 -0.000002843 0.000002207 -0.000000804 20 6 0.000006290 0.000001976 0.000004800 21 6 0.000001722 0.000000915 -0.000006062 22 6 -0.000001261 -0.000007165 -0.000000063 23 6 -0.000001208 -0.000002286 -0.000001955 24 6 0.000000516 0.000000940 0.000002030 25 6 0.000001790 0.000001342 -0.000000979 26 6 0.000000836 -0.000000490 0.000000227 27 6 0.000001957 0.000000611 0.000000230 28 6 0.000004246 -0.000001886 -0.000001366 29 6 0.000002235 -0.000000574 0.000002250 30 6 0.000002390 -0.000001825 -0.000000504 31 6 -0.000000095 0.000000550 0.000002817 32 1 -0.000001631 -0.000000207 -0.000001417 33 1 -0.000001878 -0.000000803 -0.000001158 34 1 -0.000003182 0.000000437 -0.000001317 35 1 -0.000001426 0.000002494 0.000001456 36 1 0.000001257 0.000001135 0.000001271 37 1 -0.000000172 -0.000000856 -0.000000366 38 1 0.000000630 -0.000000984 -0.000000410 39 1 0.000001831 -0.000000908 0.000000598 40 1 0.000003018 -0.000000112 0.000001047 41 1 0.000001874 0.000000114 0.000000607 42 1 0.000000493 -0.000000153 -0.000000410 43 1 -0.000000940 -0.000001992 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007320 RMS 0.000002218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004705 RMS 0.000001118 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.77D-09 DEPred=-3.12D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.70D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00483 0.00595 0.00708 0.01156 Eigenvalues --- 0.01260 0.01503 0.01530 0.01653 0.01839 Eigenvalues --- 0.01858 0.01875 0.01916 0.02078 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02204 0.02223 Eigenvalues --- 0.02225 0.02240 0.02251 0.02254 0.02258 Eigenvalues --- 0.02283 0.02322 0.02369 0.02460 0.02510 Eigenvalues --- 0.02540 0.02569 0.02887 0.03707 0.05339 Eigenvalues --- 0.05460 0.05617 0.06170 0.06552 0.07749 Eigenvalues --- 0.07915 0.08274 0.09201 0.11930 0.12759 Eigenvalues --- 0.15816 0.15924 0.15956 0.15991 0.16001 Eigenvalues --- 0.16003 0.16010 0.16026 0.16091 0.16182 Eigenvalues --- 0.16327 0.17186 0.19951 0.22031 0.22326 Eigenvalues --- 0.22986 0.23194 0.23265 0.23648 0.23801 Eigenvalues --- 0.23956 0.24099 0.24847 0.24999 0.25035 Eigenvalues --- 0.25072 0.25317 0.25838 0.25984 0.26708 Eigenvalues --- 0.28106 0.28705 0.32392 0.33727 0.34900 Eigenvalues --- 0.35055 0.35468 0.35541 0.35789 0.35809 Eigenvalues --- 0.35877 0.35934 0.35955 0.36103 0.36152 Eigenvalues --- 0.36323 0.36449 0.36807 0.38505 0.40444 Eigenvalues --- 0.41400 0.41438 0.42222 0.42660 0.42956 Eigenvalues --- 0.43953 0.45250 0.45698 0.46152 0.46716 Eigenvalues --- 0.46868 0.47240 0.47370 0.47930 0.49219 Eigenvalues --- 0.50232 0.51137 0.52336 0.52473 0.54136 Eigenvalues --- 0.54678 0.55098 0.55451 0.57139 0.58011 Eigenvalues --- 0.61217 0.67295 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.07382804D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75728 -0.75728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022455 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33943 -0.00000 0.00000 -0.00001 -0.00001 3.33943 R2 3.17685 -0.00000 -0.00001 0.00000 -0.00001 3.17684 R3 2.54583 0.00000 -0.00000 0.00000 -0.00000 2.54583 R4 2.59554 -0.00000 0.00000 -0.00001 -0.00000 2.59554 R5 1.82341 0.00000 -0.00001 0.00000 -0.00000 1.82341 R6 2.66128 -0.00000 0.00002 -0.00001 0.00001 2.66129 R7 2.56500 -0.00000 0.00000 -0.00000 0.00000 2.56500 R8 2.48939 0.00000 0.00001 0.00000 0.00001 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48876 0.00000 -0.00000 0.00000 0.00000 2.48876 R11 2.54044 -0.00000 -0.00001 0.00000 -0.00001 2.54043 R12 2.71895 0.00000 0.00001 0.00000 0.00001 2.71896 R13 2.53030 0.00000 -0.00001 0.00001 -0.00000 2.53030 R14 2.52373 0.00000 0.00001 -0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92008 0.00000 -0.00003 0.00001 -0.00001 2.92006 R19 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R20 2.05616 0.00000 -0.00000 0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 -0.00002 -0.00000 -0.00002 2.94438 R22 2.77973 -0.00000 -0.00000 -0.00000 -0.00001 2.77973 R23 2.63465 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00001 -0.00001 0.00001 2.62763 R25 2.61329 -0.00000 -0.00000 -0.00000 -0.00000 2.61329 R26 2.03941 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 -0.00000 0.00001 -0.00000 0.00000 2.63205 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61001 R29 2.05142 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57796 0.00000 -0.00000 0.00001 0.00000 2.57796 R31 2.60562 0.00000 0.00000 0.00000 0.00000 2.60562 R32 2.04213 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64596 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03582 R35 2.77383 -0.00000 -0.00000 -0.00000 -0.00000 2.77382 R36 2.64024 0.00000 -0.00000 0.00000 -0.00000 2.64024 R37 2.64185 -0.00000 -0.00000 -0.00000 -0.00000 2.64184 R38 2.61209 0.00000 0.00000 -0.00000 0.00000 2.61209 R39 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R41 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R42 2.64198 -0.00000 0.00000 -0.00000 0.00000 2.64198 R43 2.69857 0.00000 -0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 -0.00000 0.00000 -0.00000 2.04097 R46 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 A1 1.55296 0.00000 -0.00000 0.00000 0.00000 1.55296 A2 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A3 1.78873 -0.00000 0.00001 -0.00000 0.00000 1.78874 A4 1.78486 0.00000 0.00001 -0.00000 0.00001 1.78487 A5 1.91571 -0.00000 -0.00000 0.00000 0.00000 1.91571 A6 2.10606 0.00000 0.00000 0.00000 0.00001 2.10607 A7 2.25427 -0.00000 0.00001 -0.00001 -0.00000 2.25426 A8 1.95759 -0.00000 0.00000 -0.00000 0.00000 1.95759 A9 2.01067 -0.00000 -0.00001 0.00001 -0.00001 2.01066 A10 2.15076 -0.00000 0.00000 -0.00000 -0.00000 2.15076 A11 2.12173 0.00000 0.00001 -0.00000 0.00001 2.12174 A12 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A13 2.21932 -0.00000 0.00001 -0.00000 0.00000 2.21932 A14 2.13919 0.00000 -0.00001 0.00000 -0.00000 2.13919 A15 1.93140 0.00000 -0.00001 0.00001 -0.00000 1.93140 A16 1.87842 -0.00000 -0.00001 0.00000 -0.00000 1.87841 A17 1.91770 -0.00000 0.00000 -0.00001 -0.00001 1.91769 A18 1.92760 -0.00000 0.00002 -0.00000 0.00001 1.92762 A19 1.88750 -0.00000 0.00001 -0.00001 0.00000 1.88750 A20 1.92152 0.00000 -0.00001 0.00000 -0.00001 1.92151 A21 1.83196 0.00000 -0.00001 0.00001 0.00001 1.83197 A22 1.94985 -0.00000 0.00001 -0.00001 0.00000 1.94985 A23 1.95800 0.00000 -0.00002 0.00002 0.00001 1.95801 A24 1.91871 0.00000 0.00003 -0.00001 0.00002 1.91873 A25 1.95625 -0.00000 0.00004 -0.00002 0.00002 1.95626 A26 1.85104 -0.00000 -0.00005 0.00000 -0.00005 1.85100 A27 2.09270 0.00000 0.00002 -0.00000 0.00002 2.09272 A28 2.12180 -0.00000 -0.00001 -0.00000 -0.00001 2.12179 A29 2.06538 0.00000 -0.00002 0.00001 -0.00001 2.06537 A30 2.06820 -0.00000 0.00001 -0.00001 0.00000 2.06821 A31 2.13851 0.00000 -0.00000 0.00001 0.00001 2.13852 A32 2.07469 -0.00000 -0.00000 -0.00000 -0.00001 2.07468 A33 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 A34 2.08912 -0.00000 0.00001 -0.00000 0.00001 2.08913 A35 2.12977 0.00000 -0.00001 0.00000 -0.00000 2.12977 A36 2.07758 -0.00000 0.00001 -0.00000 0.00001 2.07759 A37 2.06033 0.00000 -0.00001 0.00001 -0.00001 2.06032 A38 2.14407 -0.00000 0.00000 -0.00000 0.00000 2.14407 A39 2.07292 -0.00000 -0.00001 0.00000 -0.00001 2.07291 A40 2.04131 -0.00000 -0.00001 0.00000 -0.00001 2.04130 A41 2.09333 0.00000 -0.00000 0.00001 0.00000 2.09333 A42 2.14747 -0.00000 0.00001 -0.00001 0.00001 2.14748 A43 2.22722 0.00000 0.00000 0.00001 0.00001 2.22724 A44 2.04287 0.00000 -0.00000 -0.00000 -0.00000 2.04287 A45 2.01301 -0.00000 -0.00000 -0.00001 -0.00001 2.01300 A46 1.96780 0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 0.00000 -0.00001 0.00001 0.00000 2.19298 A48 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12110 A49 1.95136 -0.00000 0.00001 -0.00000 0.00000 1.95137 A50 2.10074 -0.00000 -0.00001 0.00000 -0.00001 2.10073 A51 2.23106 0.00000 0.00000 0.00000 0.00001 2.23107 A52 1.99504 -0.00000 -0.00001 0.00000 -0.00001 1.99503 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 0.00000 0.00001 -0.00000 0.00001 2.18926 A55 2.12118 -0.00000 -0.00000 -0.00000 -0.00000 2.12118 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A58 2.10398 -0.00000 -0.00000 0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A60 2.07206 0.00000 -0.00000 0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 -0.00000 -0.00000 0.00000 -0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A64 2.09802 0.00000 0.00000 -0.00000 0.00000 2.09803 A65 2.09168 0.00000 -0.00000 0.00000 -0.00000 2.09168 A66 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 0.00000 -0.00000 0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09345 A69 2.10146 0.00000 -0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14125 0.00000 0.00002 0.00001 0.00004 3.14129 D1 -0.00512 0.00000 -0.00003 0.00008 0.00006 -0.00506 D2 3.08212 0.00000 -0.00002 0.00006 0.00004 3.08216 D3 0.00101 -0.00000 0.00003 -0.00008 -0.00005 0.00095 D4 3.13580 -0.00000 0.00003 -0.00002 0.00001 3.13581 D5 -2.85026 0.00000 0.00011 0.00005 0.00016 -2.85010 D6 -0.77159 0.00000 0.00015 0.00004 0.00019 -0.77140 D7 1.30438 0.00000 0.00008 0.00005 0.00013 1.30452 D8 0.00345 0.00000 -0.00002 0.00009 0.00007 0.00352 D9 3.13741 -0.00000 0.00000 -0.00002 -0.00001 3.13739 D10 -0.01177 -0.00000 0.00001 -0.00003 -0.00002 -0.01180 D11 3.13276 -0.00000 -0.00000 -0.00003 -0.00003 3.13273 D12 -0.01313 0.00000 -0.00002 0.00009 0.00007 -0.01306 D13 -3.03784 0.00000 -0.00008 0.00010 0.00002 -3.03781 D14 0.00599 -0.00000 0.00002 -0.00011 -0.00009 0.00590 D15 -3.12811 -0.00000 -0.00000 -0.00000 -0.00001 -3.12812 D16 0.01650 -0.00000 0.00000 -0.00004 -0.00003 0.01646 D17 -3.12788 -0.00000 0.00002 -0.00004 -0.00002 -3.12790 D18 3.02836 -0.00000 0.00007 -0.00005 0.00002 3.02838 D19 -0.11601 -0.00000 0.00009 -0.00006 0.00003 -0.11598 D20 1.75477 -0.00000 0.00004 -0.00003 0.00001 1.75477 D21 -0.35294 -0.00000 0.00003 -0.00003 -0.00001 -0.35295 D22 -2.44525 -0.00000 0.00004 -0.00003 0.00001 -2.44524 D23 -1.24481 -0.00000 -0.00004 -0.00001 -0.00005 -1.24486 D24 2.93067 -0.00000 -0.00005 -0.00001 -0.00006 2.93061 D25 0.83836 -0.00000 -0.00003 -0.00002 -0.00005 0.83831 D26 0.00795 -0.00000 0.00001 -0.00006 -0.00004 0.00791 D27 -3.08182 -0.00000 0.00001 -0.00004 -0.00003 -3.08185 D28 -0.00729 -0.00000 0.00001 -0.00001 0.00000 -0.00729 D29 -3.13905 0.00000 -0.00001 0.00002 0.00000 -3.13905 D30 1.21202 -0.00000 0.00002 -0.00001 0.00001 1.21203 D31 -0.88743 -0.00000 -0.00001 0.00000 -0.00001 -0.88743 D32 -2.94148 0.00000 0.00001 0.00002 0.00003 -2.94145 D33 -2.99295 -0.00000 0.00001 0.00000 0.00001 -2.99294 D34 1.19079 -0.00000 -0.00001 0.00001 -0.00000 1.19079 D35 -0.86327 0.00000 0.00001 0.00002 0.00003 -0.86323 D36 -0.88927 -0.00000 0.00001 0.00000 0.00002 -0.88925 D37 -2.98871 -0.00000 -0.00001 0.00001 -0.00000 -2.98871 D38 1.24042 0.00000 0.00001 0.00002 0.00004 1.24046 D39 -0.06804 -0.00000 0.00003 0.00003 0.00006 -0.06798 D40 -3.12082 -0.00000 0.00001 0.00001 0.00002 -3.12080 D41 1.95847 0.00000 0.00004 0.00003 0.00008 1.95855 D42 -1.09431 0.00000 0.00002 0.00002 0.00004 -1.09427 D43 -2.20642 -0.00000 0.00008 0.00000 0.00008 -2.20634 D44 1.02399 -0.00000 0.00005 -0.00001 0.00004 1.02403 D45 0.09762 0.00000 -0.00008 0.00003 -0.00005 0.09757 D46 -3.02947 0.00000 -0.00006 0.00002 -0.00004 -3.02951 D47 -1.95838 -0.00000 -0.00008 0.00001 -0.00007 -1.95845 D48 1.19771 -0.00000 -0.00006 -0.00000 -0.00007 1.19765 D49 2.23082 -0.00000 -0.00011 0.00003 -0.00008 2.23074 D50 -0.89627 -0.00000 -0.00009 0.00002 -0.00007 -0.89634 D51 -3.08452 -0.00000 -0.00004 -0.00001 -0.00005 -3.08456 D52 -0.00777 -0.00000 -0.00003 -0.00001 -0.00003 -0.00781 D53 -0.02889 -0.00000 -0.00002 0.00000 -0.00001 -0.02890 D54 3.04785 -0.00000 -0.00000 0.00000 0.00000 3.04785 D55 0.04522 0.00000 0.00006 -0.00000 0.00006 0.04528 D56 3.13682 0.00000 0.00008 0.00001 0.00009 3.13691 D57 -3.00890 -0.00000 0.00004 -0.00002 0.00002 -3.00888 D58 0.08270 0.00000 0.00005 -0.00000 0.00005 0.08276 D59 3.13689 -0.00000 -0.00003 -0.00000 -0.00003 3.13686 D60 -0.05784 -0.00000 -0.00003 -0.00000 -0.00003 -0.05788 D61 0.05773 -0.00000 -0.00004 -0.00000 -0.00004 0.05769 D62 -3.13700 -0.00000 -0.00005 -0.00000 -0.00005 -3.13705 D63 -3.10127 0.00000 0.00004 -0.00001 0.00004 -3.10123 D64 0.09155 0.00000 0.00006 -0.00000 0.00006 0.09161 D65 0.09423 0.00000 0.00005 -0.00001 0.00004 0.09428 D66 -2.99613 0.00000 0.00007 -0.00000 0.00006 -2.99607 D67 -0.04101 0.00000 -0.00002 0.00001 -0.00001 -0.04101 D68 3.04677 -0.00000 -0.00003 0.00001 -0.00003 3.04675 D69 3.04322 0.00000 -0.00002 0.00001 -0.00001 3.04321 D70 -0.04696 -0.00000 -0.00004 -0.00001 -0.00004 -0.04700 D71 0.09011 0.00000 0.00001 0.00002 0.00003 0.09015 D72 -3.11030 0.00000 0.00002 0.00000 0.00002 -3.11028 D73 -3.06577 0.00000 -0.00001 0.00003 0.00003 -3.06574 D74 0.01700 0.00000 0.00000 0.00001 0.00002 0.01702 D75 0.00332 0.00000 -0.00003 0.00007 0.00004 0.00336 D76 3.13449 0.00000 -0.00001 0.00005 0.00004 3.13453 D77 -3.13084 -0.00000 -0.00003 0.00000 -0.00002 -3.13087 D78 0.00032 -0.00000 -0.00001 -0.00002 -0.00003 0.00029 D79 -3.08261 -0.00000 -0.00019 -0.00005 -0.00024 -3.08285 D80 0.05989 -0.00000 -0.00019 -0.00005 -0.00023 0.05966 D81 0.06999 -0.00000 -0.00021 -0.00003 -0.00024 0.06974 D82 -3.07070 -0.00000 -0.00021 -0.00003 -0.00023 -3.07093 D83 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00827 -0.00000 -0.00001 -0.00000 -0.00002 0.00825 D85 0.00233 -0.00000 -0.00000 -0.00000 -0.00001 0.00232 D86 -3.13424 -0.00000 -0.00002 -0.00001 -0.00003 -3.13426 D87 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14087 0.00000 0.00000 0.00000 0.00001 3.14088 D91 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13589 0.00000 0.00002 0.00001 0.00002 3.13591 D94 -0.00421 0.00000 0.00001 0.00000 0.00001 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14107 -0.00000 -0.00000 -0.00000 -0.00001 3.14107 D97 3.13912 -0.00000 0.00001 0.00000 0.00001 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 0.00000 -0.00201 D99 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00009 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -3.14038 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001198 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-1.577748D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234617 5.339244 7.762865 2 9 0 -0.205188 7.360705 1.438644 3 9 0 3.013955 10.099946 4.844423 4 8 0 2.772428 5.895622 5.090477 5 1 0 1.828191 5.707087 5.027898 6 7 0 4.863720 6.233696 1.515805 7 7 0 4.814899 8.237593 2.555641 8 7 0 4.708068 7.231989 3.452085 9 7 0 1.910171 7.712379 8.767083 10 7 0 -0.147354 9.180559 15.916638 11 6 0 4.909554 7.586495 1.414770 12 6 0 4.726997 6.049425 2.813002 13 6 0 4.453075 7.510479 4.840467 14 6 0 2.961117 7.288597 5.175981 15 6 0 2.067422 8.055192 4.155533 16 6 0 1.279247 7.344996 3.250990 17 6 0 0.550040 8.053140 2.313345 18 6 0 0.528712 9.445635 2.292217 19 6 0 1.344510 10.141868 3.162462 20 6 0 2.109271 9.440904 4.048363 21 6 0 2.608167 7.816521 6.502807 22 6 0 2.242606 7.100851 7.623241 23 6 0 1.787252 5.499168 9.375448 24 6 0 1.659702 6.842553 9.749038 25 6 0 1.274839 7.322391 11.081781 26 6 0 1.074263 6.440047 12.146340 27 6 0 0.708355 6.913896 13.392218 28 6 0 0.538779 8.287128 13.587854 29 6 0 0.739138 9.178458 12.529555 30 6 0 1.104467 8.694510 11.288371 31 6 0 0.160178 8.780410 14.873382 32 1 0 5.022301 8.104957 0.477250 33 1 0 4.642039 5.109967 3.330569 34 1 0 1.262758 6.266422 3.217753 35 1 0 -0.169429 9.935311 1.620448 36 1 0 2.621047 8.890303 6.623782 37 1 0 1.628541 4.625697 9.985734 38 1 0 1.206254 5.376099 12.013835 39 1 0 0.554858 6.228939 14.212820 40 1 0 0.607244 10.238992 12.685578 41 1 0 1.261065 9.373093 10.463303 42 1 0 4.733359 8.540424 5.025272 43 1 0 5.043767 6.844316 5.465934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073522 0.000000 3 F 5.638168 5.428228 0.000000 4 O 2.782167 4.934425 4.218437 0.000000 5 H 2.789361 4.444303 4.553779 0.964907 0.000000 6 N 6.836518 5.193258 5.426713 4.155246 4.671890 7 N 6.494109 5.217077 3.456918 4.010225 4.629897 8 N 5.318201 5.311364 3.610235 2.866514 3.619697 9 N 2.597208 7.635734 4.722931 4.190648 4.243751 10 N 9.322741 14.592037 11.551324 11.684250 11.598812 11 C 7.245946 5.119779 4.655454 4.575717 5.107022 12 C 5.587258 5.285334 4.844368 3.005143 3.664156 13 C 4.263358 5.770116 2.962502 2.344107 3.190199 14 C 3.319600 4.898814 2.831325 1.408294 1.951057 15 C 4.518536 3.609509 2.356165 2.456603 2.516317 16 C 5.029194 2.342731 3.624636 2.777407 2.478203 17 C 6.316668 1.347196 4.082481 4.160091 3.808731 18 C 7.049861 2.369416 3.621921 5.046495 4.811376 19 C 6.709783 3.620495 2.370190 4.877171 4.835399 20 C 5.535056 4.061353 1.373499 3.754304 3.870385 21 C 2.804315 5.811066 2.851127 2.389877 2.689504 22 C 1.767149 6.656460 4.160694 2.854502 2.974915 23 C 1.681111 8.392139 6.572833 4.414603 4.352711 24 C 2.556432 8.532816 6.041511 4.882318 4.858686 25 C 3.983623 9.756128 7.045847 6.338309 6.290064 26 C 4.666159 10.823094 8.394954 7.277731 7.195683 27 C 6.041409 11.996756 9.409118 8.614882 8.524803 28 C 6.745101 12.207172 9.266087 9.105707 9.032831 29 C 6.300584 11.278488 8.067539 8.381597 8.337344 30 C 4.996423 10.025536 6.866284 7.002126 6.974381 31 C 8.167275 13.514482 10.510244 10.528584 10.448020 32 H 8.276504 5.367013 5.204386 5.587929 6.054793 33 H 5.049108 5.669286 5.462810 2.685139 3.339943 34 H 4.739432 2.552949 4.517594 2.433864 1.977169 35 H 8.039437 2.581265 4.533768 6.083971 5.786111 36 H 3.749247 6.100240 2.187174 3.367797 3.648059 37 H 2.411976 9.159453 7.636743 5.185049 5.078327 38 H 4.373744 10.851981 8.773994 7.117281 7.021372 39 H 6.724215 12.846717 10.430662 9.393926 9.287437 40 H 7.133651 11.637788 8.203371 9.013237 8.981588 41 H 4.950970 9.361842 5.930662 6.576039 6.580643 42 H 4.897517 6.216501 2.328339 3.293096 4.058055 43 H 3.928416 6.636057 3.886585 2.489973 3.438764 6 7 8 9 10 6 N 0.000000 7 N 2.258150 0.000000 8 N 2.184032 1.351393 0.000000 9 N 7.968123 6.877159 6.025629 0.000000 10 N 15.529934 14.283885 13.518030 7.583211 0.000000 11 C 1.357341 1.316995 2.077721 7.941578 15.440776 12 C 1.317333 2.205004 1.344338 6.793454 14.327197 13 C 3.584994 2.424880 1.438813 4.682461 12.109280 14 C 4.257887 3.347131 2.454966 3.765647 11.340362 15 C 4.255032 3.184581 2.854034 4.626948 12.020619 16 C 4.134526 3.712287 3.436571 5.564200 12.877233 17 C 4.749135 4.275717 4.388646 6.604303 13.667737 18 C 5.450840 4.460960 4.869552 6.843720 13.643760 19 C 5.510909 4.004759 4.456994 6.134670 12.877064 20 C 4.928186 3.316112 3.462455 5.029290 12.083712 21 C 5.697634 4.541705 3.749422 2.371707 9.903217 22 C 6.702459 5.795640 4.847085 1.338976 8.877924 23 C 8.472200 7.948294 6.827888 2.298591 7.751291 24 C 8.855651 7.977867 7.006840 1.335503 6.838934 25 C 10.274882 9.277105 8.367048 2.431782 5.371337 26 C 11.287640 10.450121 9.456309 3.706339 4.818496 27 C 12.600750 11.663931 10.719381 4.844978 3.498956 28 C 12.986764 11.832048 11.010454 5.044886 2.586935 29 C 12.123798 10.815545 10.096614 4.204391 3.501172 30 C 10.755958 9.499298 8.748274 2.823231 4.819144 31 C 14.388673 13.179067 12.390598 6.441277 1.158913 32 H 2.146010 2.092921 3.116161 8.863453 16.317382 33 H 2.145991 3.226831 2.126524 6.617502 14.068302 34 H 3.983042 4.116019 3.585720 5.771049 13.105049 35 H 6.248639 5.347931 5.869652 7.767918 14.316116 36 H 6.178881 4.667846 4.143106 2.546879 9.700797 37 H 9.208243 8.854657 7.678855 3.330470 7.686104 38 H 11.149939 10.519881 9.434542 4.061416 5.615874 39 H 13.408225 12.572687 11.577939 5.804611 3.479678 40 H 12.606498 11.150138 10.541168 4.841073 3.482735 41 H 10.143602 8.743582 8.100823 2.460990 5.635563 42 H 4.201707 2.489464 2.046353 4.759958 11.952112 43 H 4.001098 3.234718 2.078117 4.633632 11.900546 11 12 13 14 15 11 C 0.000000 12 C 2.085897 0.000000 13 C 3.456813 2.514026 0.000000 14 C 4.246394 3.199617 1.545231 0.000000 15 C 3.976076 3.591494 2.541100 1.558099 0.000000 16 C 4.075434 3.709086 3.553450 2.556846 1.394201 17 C 4.475552 4.659560 4.681294 3.820014 2.386653 18 C 4.839225 5.425040 5.063500 4.345745 2.787993 19 C 4.721642 5.320849 4.404893 3.848225 2.421365 20 C 4.268048 4.458782 3.138054 2.574799 1.390480 21 C 5.589045 4.607248 2.502143 1.470967 2.420551 22 C 6.774480 5.515079 3.577400 2.557457 3.600896 23 C 8.802165 7.211836 5.631876 4.713336 5.818871 24 C 8.976359 7.625349 5.687101 4.775509 5.737946 25 C 10.331119 9.050445 7.006465 6.141917 7.009857 26 C 11.453838 10.030267 8.120220 7.270912 8.212676 27 C 12.710694 11.349741 9.354746 8.527713 9.405635 28 C 12.952936 11.774800 9.614659 8.810470 9.558201 29 C 11.977695 10.959255 8.700434 7.910993 8.552795 30 C 10.639286 9.589113 7.361425 6.541029 7.225884 31 C 14.321880 13.182067 10.986403 10.203448 10.910353 32 H 1.077245 3.125404 4.440167 5.195479 4.718427 33 H 3.142458 1.075953 2.842174 3.313227 3.997945 34 H 4.276969 3.494547 3.789327 2.786382 2.174078 35 H 5.599582 6.363747 6.133178 5.426530 3.868463 36 H 5.837037 5.198814 2.905246 2.185690 2.663863 37 H 9.643278 7.942010 6.540163 5.656900 6.778296 38 H 11.442922 9.874428 8.158101 7.313920 8.346979 39 H 13.586627 12.140627 10.231296 9.411557 10.333057 40 H 12.352196 11.488803 9.153194 8.404736 8.925400 41 H 9.918638 9.032528 6.728636 5.932207 6.494231 42 H 3.738550 3.331555 1.083282 2.175000 2.845895 43 H 4.120773 2.787516 1.088071 2.149160 3.470159 16 17 18 19 20 16 C 0.000000 17 C 1.382892 0.000000 18 C 2.428010 1.392819 0.000000 19 C 2.799034 2.390600 1.381156 0.000000 20 C 2.391145 2.714292 2.362676 1.364196 0.000000 21 C 3.544387 4.673700 4.970635 4.261687 2.985266 22 C 4.483776 5.653904 6.070853 5.472925 4.274737 23 C 6.416708 7.610964 8.205528 7.768647 6.634667 24 C 6.528539 7.614881 7.978681 7.373453 6.281022 25 C 7.830825 8.828635 9.073109 8.406540 7.392790 26 C 8.943613 9.978210 10.316730 9.720421 8.697909 27 C 10.166429 11.138419 11.386484 10.745809 9.780387 28 C 10.406088 11.276942 11.354895 10.619701 9.736505 29 C 9.473388 10.279740 10.242985 9.435946 8.595159 30 C 8.151763 9.014979 9.045799 8.257292 7.347412 31 C 11.764044 12.587114 12.604128 11.849129 11.018904 32 H 4.720342 4.834775 5.028306 4.988538 4.798265 33 H 4.038571 5.142127 6.065941 6.018470 5.068249 34 H 1.079212 2.125626 3.391583 3.876703 3.388781 35 H 3.386305 2.130800 1.085568 2.170825 3.366257 36 H 3.945140 4.854872 4.842387 3.895728 2.682883 37 H 7.271408 8.472077 9.145033 8.778717 7.659615 38 H 8.981611 10.084477 10.560778 10.053779 8.988149 39 H 11.042284 12.038490 12.347007 11.749254 10.772609 40 H 9.891322 10.600210 10.423893 9.552107 8.803097 41 H 7.492061 8.286716 8.204161 7.341680 6.471129 42 H 4.063006 5.009207 5.095886 4.185569 2.941267 43 H 4.396393 5.620824 6.101234 5.464827 4.166898 21 22 23 24 25 21 C 0.000000 22 C 1.378837 0.000000 23 C 3.781017 2.417223 0.000000 24 C 3.519406 2.219349 1.400186 0.000000 25 C 4.794677 3.598215 2.549173 1.467845 0.000000 26 C 6.008078 4.718063 3.011885 2.500361 1.397157 27 C 7.203333 5.972435 4.393167 3.766021 2.413689 28 C 7.396061 6.315607 5.203438 4.252032 2.784403 29 C 6.455218 5.536135 4.958237 3.746354 2.414127 30 C 5.092505 4.155514 3.786249 2.471352 1.398004 31 C 8.774295 7.727999 6.606149 5.680032 4.212425 32 H 6.497582 7.733053 9.820061 9.943178 11.274394 33 H 4.639522 5.305462 6.696405 7.286489 8.735796 34 H 3.873567 4.589630 6.227438 6.568651 7.934618 35 H 6.003477 7.062973 9.145927 8.887342 9.921193 36 H 1.080652 2.084292 4.445973 3.858068 4.913693 37 H 4.824086 3.476326 1.077307 2.229674 2.932335 38 H 6.188089 4.829711 2.704402 2.735947 2.159047 39 H 8.135158 6.857935 5.044951 4.639240 3.393732 40 H 6.935324 6.176536 5.900450 4.611587 3.394762 41 H 4.463534 3.767289 4.058029 2.659459 2.141981 42 H 2.687673 3.876295 6.070652 5.885924 7.079990 43 H 2.820006 3.544896 5.262947 5.458652 6.780200 26 27 28 29 30 26 C 0.000000 27 C 1.382257 0.000000 28 C 2.403417 1.397425 0.000000 29 C 2.785330 2.423506 1.398073 0.000000 30 C 2.412390 2.784540 2.402828 1.381379 0.000000 31 C 3.708047 2.445040 1.428023 2.446867 3.708282 32 H 12.430872 13.668400 13.857239 12.835729 11.514223 33 H 9.602914 10.952845 11.495346 10.789189 9.417536 34 H 8.932264 10.210110 10.589920 9.770558 8.429446 35 H 11.160557 12.184992 12.101110 10.973009 9.830114 36 H 6.236581 7.305909 7.293692 6.205060 4.908843 37 H 2.875293 4.205560 5.250612 5.290529 4.304272 38 H 1.080261 2.124303 3.375967 3.865501 3.398309 39 H 2.141188 1.079867 2.151043 3.401030 3.864390 40 H 3.865342 3.400857 2.151409 1.080032 2.141224 41 H 3.386778 3.864154 3.385828 2.140020 1.079692 42 H 8.277087 9.426136 9.538158 8.524972 7.240097 43 H 7.781274 9.034745 9.399054 8.594929 7.269256 31 32 33 34 35 31 C 0.000000 32 H 15.210032 0.000000 33 H 12.914943 4.154033 0.000000 34 H 11.974536 5.002472 3.573465 0.000000 35 H 13.307241 5.622380 7.025573 4.250093 0.000000 36 H 8.609520 6.645498 5.405608 4.508962 5.823414 37 H 6.580793 10.678676 7.321674 6.973618 10.069891 38 H 4.567343 12.453982 9.342084 8.841206 11.432471 39 H 2.664981 14.565142 11.678207 11.017896 13.146467 40 H 2.667173 13.156371 11.406255 10.288378 11.096510 41 H 4.583886 10.745991 8.971127 7.883490 8.975438 42 H 10.860793 4.577950 3.827322 4.525847 6.129916 43 H 10.774877 5.145546 2.780132 4.436700 7.177703 36 37 38 39 40 36 H 0.000000 37 H 5.520386 0.000000 38 H 6.588166 2.203321 0.000000 39 H 8.303342 4.646658 2.446873 0.000000 40 H 6.528379 6.311995 4.945480 4.291356 0.000000 41 H 4.101775 4.785487 4.287553 4.944017 2.473008 42 H 2.671987 7.040679 8.443543 10.354413 8.865114 43 H 3.375834 6.083965 7.730276 9.850736 9.128517 41 42 43 41 H 0.000000 42 H 6.505563 0.000000 43 H 6.758495 1.779697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354735 0.0584627 0.0556839 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4505057068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4153045542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000251 -0.000154 0.000099 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1919 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1689 219. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003338 0.000004216 -0.000004937 2 9 -0.000003334 0.000001491 -0.000000041 3 9 -0.000002236 -0.000001435 -0.000001875 4 8 0.000001715 0.000006012 0.000001927 5 1 -0.000003242 0.000000071 0.000000253 6 7 -0.000006630 0.000000067 -0.000002896 7 7 -0.000009148 0.000002136 -0.000000317 8 7 0.000005316 0.000001988 -0.000000820 9 7 -0.000001459 0.000001737 0.000003442 10 7 0.000003936 -0.000001148 -0.000000216 11 6 0.000005458 -0.000004306 0.000002090 12 6 -0.000003595 0.000000144 -0.000000778 13 6 0.000001368 0.000001641 -0.000001935 14 6 -0.000003707 -0.000009778 0.000000401 15 6 -0.000002585 0.000004769 -0.000001172 16 6 -0.000001481 -0.000001072 0.000001584 17 6 0.000001843 0.000003986 0.000003042 18 6 -0.000001319 -0.000000465 -0.000000554 19 6 -0.000002458 0.000001576 -0.000001623 20 6 0.000004455 -0.000000130 0.000005512 21 6 0.000002839 0.000001726 -0.000002263 22 6 0.000002463 -0.000006989 -0.000001531 23 6 0.000002083 -0.000002137 0.000002933 24 6 -0.000000611 0.000001265 -0.000002389 25 6 0.000001301 -0.000000056 -0.000000396 26 6 0.000000671 0.000000450 0.000001833 27 6 0.000002186 -0.000000377 -0.000001350 28 6 0.000002662 -0.000000683 -0.000000209 29 6 0.000002566 -0.000001893 0.000001455 30 6 0.000001937 -0.000000289 0.000000493 31 6 0.000002551 0.000000531 0.000002927 32 1 -0.000001985 -0.000000023 -0.000000860 33 1 -0.000001589 -0.000001072 -0.000001727 34 1 -0.000002722 0.000000983 -0.000002402 35 1 -0.000000637 0.000002681 0.000001471 36 1 0.000001056 0.000000214 0.000000600 37 1 -0.000000061 -0.000000302 -0.000000281 38 1 0.000000848 -0.000001013 -0.000000467 39 1 0.000001717 -0.000000793 0.000000807 40 1 0.000002891 0.000000083 0.000001187 41 1 0.000001987 -0.000000207 0.000000397 42 1 -0.000000427 -0.000001020 -0.000000444 43 1 -0.000001283 -0.000002578 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009778 RMS 0.000002596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005814 RMS 0.000001182 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.66D-10 DEPred=-1.58D-09 R= 5.49D-01 Trust test= 5.49D-01 RLast= 6.72D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00075 0.00456 0.00578 0.00643 0.01157 Eigenvalues --- 0.01263 0.01500 0.01528 0.01657 0.01839 Eigenvalues --- 0.01861 0.01895 0.01918 0.02078 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02222 0.02225 Eigenvalues --- 0.02227 0.02239 0.02252 0.02257 0.02259 Eigenvalues --- 0.02285 0.02332 0.02371 0.02466 0.02509 Eigenvalues --- 0.02542 0.02587 0.03618 0.04325 0.05342 Eigenvalues --- 0.05518 0.05891 0.06474 0.06620 0.07618 Eigenvalues --- 0.07885 0.08274 0.09272 0.11944 0.12760 Eigenvalues --- 0.15790 0.15929 0.15948 0.15983 0.16001 Eigenvalues --- 0.16004 0.16011 0.16020 0.16089 0.16148 Eigenvalues --- 0.16399 0.16740 0.19970 0.22033 0.22181 Eigenvalues --- 0.22990 0.23200 0.23543 0.23659 0.23817 Eigenvalues --- 0.23923 0.24121 0.24685 0.24999 0.25031 Eigenvalues --- 0.25051 0.25343 0.25817 0.25871 0.26427 Eigenvalues --- 0.28048 0.28599 0.32773 0.34017 0.34907 Eigenvalues --- 0.35373 0.35485 0.35587 0.35807 0.35821 Eigenvalues --- 0.35879 0.35943 0.36010 0.36110 0.36144 Eigenvalues --- 0.36324 0.36481 0.37059 0.39095 0.40637 Eigenvalues --- 0.41287 0.41457 0.42223 0.42913 0.42956 Eigenvalues --- 0.44150 0.45425 0.45793 0.46159 0.46777 Eigenvalues --- 0.46869 0.47245 0.47411 0.48018 0.49254 Eigenvalues --- 0.50253 0.51785 0.52368 0.52512 0.54121 Eigenvalues --- 0.54739 0.54782 0.55379 0.56177 0.57247 Eigenvalues --- 0.61401 0.69560 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.12052282D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11801 -0.11801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33943 -0.00000 -0.00000 -0.00001 -0.00001 3.33942 R2 3.17684 0.00000 -0.00000 0.00000 -0.00000 3.17684 R3 2.54583 0.00000 -0.00000 0.00000 0.00000 2.54583 R4 2.59554 -0.00000 -0.00000 -0.00001 -0.00001 2.59553 R5 1.82341 0.00000 -0.00000 0.00000 0.00000 1.82341 R6 2.66129 -0.00001 0.00000 -0.00001 -0.00001 2.66128 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 -0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 0.00000 2.71896 R13 2.53030 0.00000 -0.00000 0.00000 0.00000 2.53030 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92006 0.00000 -0.00000 0.00001 0.00000 2.92007 R19 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R20 2.05616 0.00000 -0.00000 0.00000 0.00000 2.05616 R21 2.94438 0.00000 -0.00000 0.00001 0.00000 2.94438 R22 2.77973 -0.00000 -0.00000 -0.00001 -0.00001 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62763 -0.00000 0.00000 -0.00000 0.00000 2.62763 R25 2.61329 -0.00000 -0.00000 -0.00000 -0.00000 2.61329 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63205 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57796 0.00000 0.00000 0.00000 0.00000 2.57796 R31 2.60562 -0.00000 0.00000 -0.00000 0.00000 2.60562 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03582 -0.00000 0.00000 0.00000 0.00000 2.03582 R35 2.77382 0.00000 -0.00000 -0.00000 -0.00000 2.77382 R36 2.64024 0.00000 -0.00000 0.00000 0.00000 2.64025 R37 2.64184 -0.00000 -0.00000 -0.00000 -0.00000 2.64184 R38 2.61209 -0.00000 0.00000 -0.00000 -0.00000 2.61209 R39 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R41 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R42 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 -0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A3 1.78874 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78487 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25426 -0.00000 -0.00000 -0.00001 -0.00001 2.25425 A8 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01066 0.00000 -0.00000 0.00000 0.00000 2.01066 A10 2.15076 -0.00000 -0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 0.00000 2.12174 A12 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A13 2.21932 -0.00000 0.00000 -0.00000 -0.00000 2.21932 A14 2.13919 0.00000 -0.00000 0.00000 0.00000 2.13919 A15 1.93140 -0.00000 -0.00000 0.00000 0.00000 1.93140 A16 1.87841 0.00000 -0.00000 0.00000 0.00000 1.87842 A17 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88750 -0.00000 0.00000 -0.00001 -0.00001 1.88750 A20 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A21 1.83197 0.00000 0.00000 0.00000 0.00001 1.83197 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 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1.95855 0.00000 0.00001 -0.00000 0.00001 1.95855 D42 -1.09427 0.00000 0.00000 -0.00001 -0.00000 -1.09427 D43 -2.20634 -0.00000 0.00001 -0.00001 0.00000 -2.20634 D44 1.02403 -0.00000 0.00001 -0.00002 -0.00001 1.02402 D45 0.09757 -0.00000 -0.00001 -0.00006 -0.00006 0.09751 D46 -3.02951 -0.00000 -0.00001 -0.00005 -0.00005 -3.02957 D47 -1.95845 -0.00000 -0.00001 -0.00006 -0.00006 -1.95852 D48 1.19765 -0.00000 -0.00001 -0.00004 -0.00005 1.19760 D49 2.23074 -0.00000 -0.00001 -0.00006 -0.00006 2.23068 D50 -0.89634 -0.00000 -0.00001 -0.00004 -0.00005 -0.89639 D51 -3.08456 -0.00000 -0.00001 -0.00001 -0.00001 -3.08458 D52 -0.00781 -0.00000 -0.00000 -0.00001 -0.00002 -0.00782 D53 -0.02890 0.00000 -0.00000 -0.00000 -0.00000 -0.02890 D54 3.04785 -0.00000 0.00000 -0.00000 -0.00000 3.04785 D55 0.04528 -0.00000 0.00001 0.00001 0.00002 0.04530 D56 3.13691 0.00000 0.00001 0.00001 0.00002 3.13694 D57 -3.00888 -0.00000 0.00000 0.00000 0.00000 -3.00887 D58 0.08276 -0.00000 0.00001 0.00001 0.00001 0.08277 D59 3.13686 0.00000 -0.00000 0.00000 -0.00000 3.13686 D60 -0.05788 -0.00000 -0.00000 -0.00000 -0.00001 -0.05788 D61 0.05769 0.00000 -0.00000 0.00000 -0.00000 0.05768 D62 -3.13705 0.00000 -0.00001 -0.00000 -0.00001 -3.13706 D63 -3.10123 -0.00000 0.00000 -0.00000 0.00000 -3.10123 D64 0.09161 -0.00000 0.00001 0.00000 0.00001 0.09162 D65 0.09428 -0.00000 0.00001 0.00000 0.00001 0.09429 D66 -2.99607 0.00000 0.00001 0.00001 0.00001 -2.99606 D67 -0.04101 0.00000 -0.00000 0.00000 0.00000 -0.04101 D68 3.04675 -0.00000 -0.00000 -0.00000 -0.00000 3.04674 D69 3.04321 0.00000 -0.00000 -0.00000 -0.00000 3.04320 D70 -0.04700 -0.00000 -0.00001 -0.00001 -0.00001 -0.04701 D71 0.09015 -0.00000 0.00000 -0.00002 -0.00002 0.09013 D72 -3.11028 0.00000 0.00000 0.00001 0.00002 -3.11026 D73 -3.06574 -0.00000 0.00000 -0.00003 -0.00003 -3.06577 D74 0.01702 0.00000 0.00000 0.00000 0.00000 0.01702 D75 0.00336 -0.00000 0.00000 -0.00004 -0.00004 0.00333 D76 3.13453 -0.00000 0.00000 -0.00003 -0.00002 3.13450 D77 -3.13087 -0.00000 -0.00000 -0.00001 -0.00001 -3.13088 D78 0.00029 0.00000 -0.00000 0.00001 0.00000 0.00030 D79 -3.08285 0.00000 -0.00003 0.00000 -0.00003 -3.08288 D80 0.05966 0.00000 -0.00003 0.00000 -0.00002 0.05963 D81 0.06974 -0.00000 -0.00003 -0.00001 -0.00004 0.06970 D82 -3.07093 -0.00000 -0.00003 -0.00001 -0.00004 -3.07097 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 -0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00232 D86 -3.13426 0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-9.745324D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234539 5.339261 7.762824 2 9 0 -0.205221 7.360638 1.438717 3 9 0 3.013958 10.099945 4.844405 4 8 0 2.772492 5.895621 5.090508 5 1 0 1.828256 5.707074 5.027921 6 7 0 4.863701 6.233725 1.515788 7 7 0 4.814868 8.237623 2.555623 8 7 0 4.708101 7.232018 3.452073 9 7 0 1.910196 7.712395 8.767076 10 7 0 -0.147345 9.180555 15.916632 11 6 0 4.909536 7.586523 1.414753 12 6 0 4.727024 6.049454 2.812990 13 6 0 4.453121 7.510495 4.840460 14 6 0 2.961167 7.288595 5.175990 15 6 0 2.067444 8.055173 4.155550 16 6 0 1.279259 7.344960 3.251027 17 6 0 0.550015 8.053090 2.313401 18 6 0 0.528651 9.445584 2.292277 19 6 0 1.344458 10.141833 3.162499 20 6 0 2.109266 9.440885 4.048376 21 6 0 2.608233 7.816530 6.502811 22 6 0 2.242631 7.100863 7.623234 23 6 0 1.787202 5.499180 9.375415 24 6 0 1.659683 6.842566 9.749017 25 6 0 1.274825 7.322403 11.081761 26 6 0 1.074175 6.440048 12.146298 27 6 0 0.708271 6.913892 13.392179 28 6 0 0.538774 8.287130 13.587840 29 6 0 0.739207 9.178470 12.529565 30 6 0 1.104531 8.694527 11.288377 31 6 0 0.160175 8.780409 14.873371 32 1 0 5.022245 8.104984 0.477228 33 1 0 4.642097 5.109995 3.330561 34 1 0 1.262783 6.266385 3.217782 35 1 0 -0.169526 9.935247 1.620535 36 1 0 2.621148 8.890312 6.623795 37 1 0 1.628463 4.625705 9.985690 38 1 0 1.206101 5.376094 12.013771 39 1 0 0.554716 6.228926 14.212763 40 1 0 0.607373 10.239008 12.685608 41 1 0 1.261185 9.373119 10.463327 42 1 0 4.733403 8.540439 5.025275 43 1 0 5.043822 6.844325 5.465912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073380 0.000000 3 F 5.638153 5.428225 0.000000 4 O 2.782122 4.934432 4.218437 0.000000 5 H 2.789274 4.444286 4.553776 0.964908 0.000000 6 N 6.836521 5.193250 5.426684 4.155249 4.671869 7 N 6.494116 5.217074 3.456884 4.010226 4.629879 8 N 5.318234 5.311391 3.610224 2.866533 3.619704 9 N 2.597207 7.635677 4.722926 4.190630 4.243738 10 N 9.322740 14.591965 11.551333 11.684228 11.598797 11 C 7.245950 5.119798 4.655430 4.575728 5.107014 12 C 5.587281 5.285344 4.844349 3.005153 3.664150 13 C 4.263399 5.770135 2.962508 2.344111 3.190201 14 C 3.319579 4.898817 2.831329 1.408291 1.951056 15 C 4.518465 3.609510 2.356163 2.456604 2.516308 16 C 5.029086 2.342731 3.624635 2.777412 2.478189 17 C 6.316542 1.347198 4.082476 4.160096 3.808715 18 C 7.049739 2.369416 3.621919 5.046499 4.811359 19 C 6.709689 3.620494 2.370188 4.877173 4.835385 20 C 5.534992 4.061354 1.373495 3.754305 3.870377 21 C 2.804308 5.811059 2.851123 2.389869 2.689511 22 C 1.767142 6.656403 4.160688 2.854481 2.974896 23 C 1.681111 8.392017 6.572824 4.414566 4.352656 24 C 2.556432 8.532722 6.041506 4.882290 4.858653 25 C 3.983622 9.756038 7.045845 6.338283 6.290036 26 C 4.666157 10.822967 8.394953 7.277695 7.195636 27 C 6.041407 11.996637 9.409121 8.614849 8.524764 28 C 6.745099 12.207092 9.266093 9.105683 9.032811 29 C 6.300584 11.278446 8.067545 8.381582 8.337343 30 C 4.996424 10.025493 6.866286 7.002110 6.974379 31 C 8.167274 13.514406 10.510252 10.528562 10.448003 32 H 8.276499 5.367020 5.204356 5.587936 6.054778 33 H 5.049144 5.669299 5.462798 2.685153 3.339945 34 H 4.739332 2.552939 4.517598 2.433883 1.977167 35 H 8.039298 2.581267 4.533766 6.083975 5.786091 36 H 3.749242 6.100269 2.187176 3.367796 3.648081 37 H 2.411975 9.159311 7.636733 5.185007 5.078263 38 H 4.373739 10.851820 8.773990 7.117236 7.021305 39 H 6.724212 12.846576 10.430665 9.393889 9.287387 40 H 7.133652 11.637778 8.203380 9.013229 8.981601 41 H 4.950974 9.361838 5.930663 6.576034 6.580661 42 H 4.897554 6.216536 2.328360 3.293098 4.058059 43 H 3.928498 6.636062 3.886602 2.489962 3.438755 6 7 8 9 10 6 N 0.000000 7 N 2.258152 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968114 6.877146 6.025637 0.000000 10 N 15.529929 14.283880 13.518039 7.583212 0.000000 11 C 1.357340 1.316996 2.077721 7.941571 15.440773 12 C 1.317335 2.205003 1.344337 6.793455 14.327201 13 C 3.584991 2.424883 1.438813 4.682472 12.109292 14 C 4.257871 3.347115 2.454968 3.765641 11.340359 15 C 4.255005 3.184555 2.854038 4.626921 12.020600 16 C 4.134504 3.712272 3.436588 5.564162 12.877195 17 C 4.749123 4.275710 4.388669 6.604248 13.667676 18 C 5.450838 4.460961 4.869579 6.843657 13.643689 19 C 5.510903 4.004755 4.457014 6.134616 12.877011 20 C 4.928163 3.316087 3.462458 5.029258 12.083690 21 C 5.697615 4.541680 3.749414 2.371707 9.903221 22 C 6.702450 5.795628 4.847095 1.338977 8.877925 23 C 8.472198 7.948295 6.827911 2.298592 7.751291 24 C 8.855647 7.977863 7.006856 1.335503 6.838934 25 C 10.274877 9.277099 8.367060 2.431781 5.371338 26 C 11.287640 10.450125 9.456331 3.706338 4.818497 27 C 12.600750 11.663934 10.719401 4.844978 3.498957 28 C 12.986759 11.832043 11.010464 5.044887 2.586936 29 C 12.123789 10.815532 10.096616 4.204392 3.501171 30 C 10.755948 9.499282 8.748275 2.823231 4.819145 31 C 14.388669 13.179063 12.390609 6.441278 1.158913 32 H 2.146009 2.092922 3.116160 8.863439 16.317374 33 H 2.145991 3.226830 2.126524 6.617512 14.068311 34 H 3.983022 4.116010 3.585743 5.771027 13.105023 35 H 6.248649 5.347943 5.869687 7.767841 14.316019 36 H 6.178854 4.667808 4.143083 2.546880 9.700805 37 H 9.208243 8.854661 7.678879 3.330473 7.686106 38 H 11.149942 10.519891 9.434571 4.061413 5.615876 39 H 13.408227 12.572695 11.577964 5.804611 3.479680 40 H 12.606487 11.150119 10.541164 4.841076 3.482734 41 H 10.143588 8.743558 8.100817 2.460993 5.635563 42 H 4.201715 2.489481 2.046356 4.759962 11.952117 43 H 4.001094 3.234730 2.078115 4.633665 11.900577 11 12 13 14 15 11 C 0.000000 12 C 2.085896 0.000000 13 C 3.456814 2.514020 0.000000 14 C 4.246387 3.199607 1.545233 0.000000 15 C 3.976064 3.591481 2.541108 1.558101 0.000000 16 C 4.075434 3.709083 3.553463 2.556849 1.394202 17 C 4.475564 4.659566 4.681311 3.820016 2.386652 18 C 4.839246 5.425051 5.063523 4.345749 2.787994 19 C 4.721653 5.320853 4.404915 3.848228 2.421366 20 C 4.268037 4.458771 3.138066 2.574801 1.390480 21 C 5.589028 4.607235 2.502135 1.470964 2.420545 22 C 6.774473 5.515080 3.577415 2.557448 3.600865 23 C 8.802165 7.211849 5.631903 4.713319 5.818817 24 C 8.976356 7.625357 5.687122 4.775498 5.737905 25 C 10.331115 9.050450 7.006482 6.141908 7.009822 26 C 11.453840 10.030279 8.120246 7.270899 8.212629 27 C 12.710696 11.349751 9.354771 8.527703 9.405594 28 C 12.952933 11.774804 9.614673 8.810465 9.558176 29 C 11.977687 10.959254 8.700439 7.910993 8.552785 30 C 10.639276 9.589111 7.361428 6.541026 7.225870 31 C 14.321878 13.182071 10.986417 10.203444 10.910331 32 H 1.077245 3.125403 4.440170 5.195468 4.718408 33 H 3.142457 1.075953 2.842166 3.313221 3.997939 34 H 4.276971 3.494549 3.789346 2.786395 2.174086 35 H 5.599617 6.363767 6.133205 5.426533 3.868463 36 H 5.837012 5.198790 2.905220 2.185692 2.663884 37 H 9.643280 7.942025 6.540191 5.656881 6.778236 38 H 11.442928 9.874445 8.158136 7.313902 8.346916 39 H 13.586633 12.140641 10.231326 9.411545 10.333008 40 H 12.352185 11.488798 9.153191 8.404740 8.925404 41 H 9.918623 9.032521 6.728630 5.932210 6.494235 42 H 3.738562 3.331554 1.083282 2.175005 2.845917 43 H 4.120774 2.787503 1.088072 2.149158 3.470162 16 17 18 19 20 16 C 0.000000 17 C 1.382891 0.000000 18 C 2.428010 1.392818 0.000000 19 C 2.799034 2.390597 1.381156 0.000000 20 C 2.391146 2.714292 2.362679 1.364199 0.000000 21 C 3.544383 4.673690 4.970621 4.261672 2.985255 22 C 4.483733 5.653849 6.070794 5.472875 4.274704 23 C 6.416623 7.610857 8.205419 7.768563 6.634615 24 C 6.528476 7.614796 7.978591 7.373381 6.280979 25 C 7.830768 8.828556 9.073021 8.406470 7.392751 26 C 8.943532 9.978102 10.316616 9.720335 8.697861 27 C 10.166357 11.138319 11.386376 10.745729 9.780345 28 C 10.406042 11.276873 11.354817 10.619641 9.736476 29 C 9.473367 10.279702 10.242936 9.435905 8.595143 30 C 8.151740 9.014939 9.045747 8.257249 7.347392 31 C 11.764002 12.587049 12.604053 11.849072 11.018879 32 H 4.720332 4.834776 5.028319 4.988542 4.798246 33 H 4.038573 5.142136 6.065954 6.018477 5.068244 34 H 1.079213 2.125620 3.391580 3.876703 3.388786 35 H 3.386305 2.130801 1.085568 2.170824 3.366258 36 H 3.945167 4.854897 4.842408 3.895742 2.682897 37 H 7.271312 8.471956 9.144912 8.778625 7.659558 38 H 8.981507 10.084341 10.560640 10.053677 8.988089 39 H 11.042199 12.038372 12.346884 11.749164 10.772561 40 H 9.891323 10.600199 10.423870 9.552086 8.803094 41 H 7.492065 8.286709 8.204140 7.341658 6.471123 42 H 4.063033 5.009242 5.095930 4.185611 2.941297 43 H 4.396395 5.620831 6.101252 5.464848 4.166911 21 22 23 24 25 21 C 0.000000 22 C 1.378837 0.000000 23 C 3.781013 2.417218 0.000000 24 C 3.519404 2.219347 1.400187 0.000000 25 C 4.794676 3.598213 2.549174 1.467844 0.000000 26 C 6.008076 4.718058 3.011881 2.500359 1.397158 27 C 7.203333 5.972432 4.393164 3.766020 2.413689 28 C 7.396064 6.315606 5.203437 4.252031 2.784403 29 C 6.455222 5.536138 4.958239 3.746355 2.414127 30 C 5.092508 4.155516 3.786252 2.471352 1.398003 31 C 8.774299 7.728000 6.606149 5.680032 4.212426 32 H 6.497562 7.733040 9.820053 9.943168 11.274383 33 H 4.639516 5.305472 6.696428 7.286506 8.735810 34 H 3.873577 4.589603 6.227364 6.568602 7.934575 35 H 6.003459 7.062904 9.145799 8.887232 9.921083 36 H 1.080653 2.084293 4.445971 3.858068 4.913694 37 H 4.824081 3.476321 1.077307 2.229677 2.932339 38 H 6.188083 4.829703 2.704394 2.735943 2.159046 39 H 8.135156 6.857931 5.044946 4.639238 3.393732 40 H 6.935331 6.176541 5.900453 4.611588 3.394761 41 H 4.463540 3.767295 4.058035 2.659462 2.141981 42 H 2.687658 3.876302 6.070674 5.885938 7.080000 43 H 2.820007 3.544929 5.263004 5.458698 6.780241 26 27 28 29 30 26 C 0.000000 27 C 1.382257 0.000000 28 C 2.403417 1.397425 0.000000 29 C 2.785329 2.423505 1.398073 0.000000 30 C 2.412390 2.784540 2.402828 1.381380 0.000000 31 C 3.708047 2.445041 1.428024 2.446867 3.708283 32 H 12.430867 13.668395 13.857230 12.835716 11.514208 33 H 9.602933 10.952862 11.495356 10.789194 9.417541 34 H 8.932196 10.210049 10.589886 9.770551 8.429438 35 H 11.160416 12.184856 12.101006 10.972940 9.830044 36 H 6.236582 7.305913 7.293698 6.205067 4.908848 37 H 2.875291 4.205558 5.250613 5.290534 4.304278 38 H 1.080261 2.124304 3.375966 3.865501 3.398309 39 H 2.141188 1.079868 2.151043 3.401030 3.864390 40 H 3.865341 3.400856 2.151408 1.080033 2.141225 41 H 3.386779 3.864154 3.385828 2.140020 1.079692 42 H 8.277111 9.426157 9.538166 8.524967 7.240090 43 H 7.781330 9.034797 9.399089 8.594949 7.269275 31 32 33 34 35 31 C 0.000000 32 H 15.210024 0.000000 33 H 12.914953 4.154032 0.000000 34 H 11.974507 5.002463 3.573474 0.000000 35 H 13.307141 5.622410 7.025593 4.250089 0.000000 36 H 8.609528 6.645471 5.405591 4.508998 5.823431 37 H 6.580795 10.678669 7.321698 6.973530 10.069747 38 H 4.567344 12.453979 9.342109 8.841111 11.432303 39 H 2.664982 14.565140 11.678228 11.017820 13.146312 40 H 2.667171 13.156355 11.406256 10.288393 11.096471 41 H 4.583886 10.745971 8.971128 7.883509 8.975405 42 H 10.860801 4.577966 3.827315 4.525876 6.129963 43 H 10.774912 5.145550 2.780109 4.436705 7.177723 36 37 38 39 40 36 H 0.000000 37 H 5.520383 0.000000 38 H 6.588165 2.203312 0.000000 39 H 8.303346 4.646654 2.446874 0.000000 40 H 6.528388 6.312001 4.945480 4.291355 0.000000 41 H 4.101781 4.785495 4.287554 4.944018 2.473008 42 H 2.671947 7.040704 8.443578 10.354441 8.865098 43 H 3.375812 6.084024 7.730347 9.850797 9.128525 41 42 43 41 H 0.000000 42 H 6.505541 0.000000 43 H 6.758498 1.779698 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354741 0.0584629 0.0556843 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4542523998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4190512016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000021 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3143 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2484 1703. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 0.000002139 -0.000001800 2 9 -0.000002784 0.000001912 0.000000642 3 9 -0.000000736 -0.000000772 -0.000001061 4 8 0.000000853 0.000004633 0.000000067 5 1 -0.000002849 0.000000367 -0.000000683 6 7 -0.000001921 -0.000000307 -0.000000672 7 7 -0.000001745 0.000001707 0.000000117 8 7 0.000001237 0.000001723 -0.000000827 9 7 -0.000000060 0.000000429 0.000002961 10 7 0.000003434 -0.000000958 0.000000161 11 6 -0.000002543 -0.000003079 0.000000991 12 6 -0.000003375 -0.000000863 -0.000002432 13 6 0.000000290 0.000000704 -0.000002677 14 6 -0.000001430 -0.000007277 0.000000005 15 6 -0.000002586 0.000004201 -0.000001139 16 6 -0.000001528 -0.000000868 0.000001440 17 6 0.000000740 0.000002753 0.000001949 18 6 -0.000000940 0.000000578 -0.000000057 19 6 -0.000001573 0.000001223 -0.000000951 20 6 0.000002115 -0.000000383 0.000003725 21 6 0.000000919 0.000002014 -0.000000383 22 6 -0.000000623 -0.000003724 -0.000002548 23 6 -0.000001663 -0.000001211 0.000002542 24 6 0.000001593 0.000000262 -0.000001976 25 6 0.000001298 -0.000000700 0.000000098 26 6 0.000000749 0.000000352 0.000001572 27 6 0.000002197 -0.000001013 -0.000001135 28 6 0.000002097 -0.000000154 0.000000536 29 6 0.000002619 -0.000001554 0.000000698 30 6 0.000001803 0.000000072 0.000000783 31 6 0.000003528 0.000000060 0.000002225 32 1 -0.000001853 0.000000054 -0.000000662 33 1 -0.000001776 -0.000000880 -0.000001702 34 1 -0.000002104 0.000001091 -0.000001614 35 1 -0.000000470 0.000002401 0.000001426 36 1 0.000001194 -0.000000195 0.000000213 37 1 -0.000000307 -0.000000070 -0.000000370 38 1 0.000000777 -0.000000703 -0.000000269 39 1 0.000001703 -0.000000673 0.000000685 40 1 0.000002924 -0.000000036 0.000001169 41 1 0.000002017 -0.000000312 0.000000455 42 1 -0.000000702 -0.000000935 -0.000000475 43 1 -0.000001200 -0.000002009 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007277 RMS 0.000001767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004511 RMS 0.000000683 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.12D-09 DEPred=-9.75D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.46D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00086 0.00409 0.00566 0.00624 0.01154 Eigenvalues --- 0.01204 0.01425 0.01536 0.01626 0.01839 Eigenvalues --- 0.01861 0.01903 0.01928 0.02077 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02221 0.02223 Eigenvalues --- 0.02225 0.02239 0.02253 0.02258 0.02273 Eigenvalues --- 0.02323 0.02355 0.02371 0.02476 0.02508 Eigenvalues --- 0.02553 0.02588 0.03622 0.04744 0.05343 Eigenvalues --- 0.05541 0.06136 0.06775 0.06879 0.07497 Eigenvalues --- 0.07900 0.08275 0.09264 0.11953 0.12777 Eigenvalues --- 0.15707 0.15890 0.15950 0.15967 0.15999 Eigenvalues --- 0.16002 0.16006 0.16013 0.16054 0.16103 Eigenvalues --- 0.16278 0.16650 0.19916 0.22038 0.22092 Eigenvalues --- 0.22990 0.23172 0.23327 0.23640 0.23794 Eigenvalues --- 0.23976 0.24055 0.24433 0.24961 0.25011 Eigenvalues --- 0.25058 0.25264 0.25842 0.25938 0.26419 Eigenvalues --- 0.28035 0.28563 0.32689 0.33900 0.34907 Eigenvalues --- 0.35294 0.35466 0.35532 0.35804 0.35822 Eigenvalues --- 0.35878 0.35933 0.35971 0.36069 0.36177 Eigenvalues --- 0.36333 0.36449 0.37080 0.39140 0.40378 Eigenvalues --- 0.41169 0.41565 0.42217 0.42275 0.42956 Eigenvalues --- 0.44428 0.45400 0.45979 0.46178 0.46570 Eigenvalues --- 0.46873 0.47251 0.47284 0.48212 0.49419 Eigenvalues --- 0.50254 0.52045 0.52346 0.52575 0.53955 Eigenvalues --- 0.54213 0.54736 0.55675 0.56034 0.57437 Eigenvalues --- 0.61124 0.71117 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.11514275D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.60430393D-04 Quartic linear search produced a step of 0.18866. Iteration 1 RMS(Cart)= 0.00007800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33942 -0.00000 -0.00000 -0.00001 -0.00001 3.33940 R2 3.17684 0.00000 -0.00000 0.00000 0.00000 3.17684 R3 2.54583 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59553 -0.00000 -0.00000 -0.00001 -0.00001 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66128 -0.00000 -0.00000 -0.00001 -0.00001 2.66127 R7 2.56500 -0.00000 -0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 -0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53030 0.00000 0.00000 0.00000 0.00000 2.53030 R14 2.52373 -0.00000 -0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94438 0.00000 0.00000 0.00001 0.00001 2.94439 R22 2.77972 0.00000 -0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62763 -0.00000 0.00000 -0.00000 -0.00000 2.62763 R25 2.61329 -0.00000 -0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 -0.00000 -0.00000 -0.00000 -0.00000 2.63204 R28 2.61001 -0.00000 -0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57796 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60562 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03582 R35 2.77382 0.00000 -0.00000 0.00000 0.00000 2.77382 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 -0.00000 -0.00000 -0.00000 2.64184 R38 2.61209 -0.00000 -0.00000 -0.00000 -0.00000 2.61209 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 0.00000 -0.00000 0.00000 -0.00000 2.64075 R41 2.04065 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 -0.00000 -0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69858 R44 2.61043 -0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A3 1.78873 -0.00000 -0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25425 -0.00000 -0.00000 -0.00001 -0.00001 2.25424 A8 1.95758 0.00000 -0.00000 -0.00000 -0.00000 1.95758 A9 2.01066 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 -0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21932 -0.00000 -0.00000 -0.00000 -0.00000 2.21932 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87842 0.00000 0.00000 0.00000 0.00001 1.87842 A17 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88750 -0.00000 -0.00000 -0.00001 -0.00001 1.88749 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83197 0.00000 0.00000 0.00000 0.00001 1.83198 A22 1.94985 -0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95801 0.00000 -0.00000 0.00001 0.00001 1.95802 A24 1.91873 0.00000 0.00000 0.00001 0.00001 1.91874 A25 1.95625 -0.00000 -0.00000 -0.00000 -0.00000 1.95625 A26 1.85099 -0.00000 -0.00000 -0.00002 -0.00002 1.85097 A27 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06821 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 A31 2.13853 0.00000 0.00000 0.00001 0.00001 2.13854 A32 2.07468 -0.00000 -0.00000 -0.00001 -0.00001 2.07466 A33 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 A34 2.08913 -0.00000 -0.00000 -0.00000 -0.00000 2.08912 A35 2.12977 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 -0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14407 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14748 -0.00000 -0.00000 -0.00000 -0.00000 2.14748 A43 2.22723 0.00000 -0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 -0.00000 0.00000 2.04288 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 -0.00000 0.00000 -0.00000 0.00000 1.96781 A47 2.19298 0.00000 -0.00000 0.00000 0.00000 2.19298 A48 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A49 1.95137 -0.00000 -0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A51 2.23107 0.00000 0.00000 0.00000 0.00000 2.23107 A52 1.99503 0.00000 0.00000 0.00000 0.00000 1.99503 A53 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A54 2.18926 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 0.00000 -0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 -0.00000 -0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 -0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 0.00000 -0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 -0.00000 -0.00000 -0.00000 2.09347 A67 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09345 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 -0.00000 -0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 -0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 -0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A74 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D1 -0.00510 0.00000 -0.00001 0.00002 0.00001 -0.00509 D2 3.08215 0.00000 -0.00000 0.00002 0.00001 3.08216 D3 0.00100 -0.00000 0.00001 -0.00002 -0.00001 0.00099 D4 3.13583 -0.00000 0.00000 -0.00001 -0.00000 3.13582 D5 -2.85008 -0.00000 0.00000 0.00003 0.00004 -2.85004 D6 -0.77136 0.00000 0.00001 0.00004 0.00005 -0.77132 D7 1.30455 0.00000 0.00001 0.00003 0.00003 1.30458 D8 0.00347 0.00000 -0.00001 0.00002 0.00001 0.00348 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01178 -0.00000 0.00000 -0.00002 -0.00002 -0.01180 D11 3.13275 0.00000 0.00000 -0.00000 0.00000 3.13275 D12 -0.01310 -0.00000 -0.00001 -0.00001 -0.00002 -0.01312 D13 -3.03782 0.00000 -0.00000 0.00002 0.00002 -3.03779 D14 0.00596 -0.00000 0.00001 -0.00001 0.00001 0.00596 D15 -3.12811 0.00000 0.00000 0.00001 0.00001 -3.12810 D16 0.01648 0.00000 0.00000 0.00002 0.00002 0.01650 D17 -3.12789 -0.00000 0.00000 -0.00000 0.00000 -3.12788 D18 3.02836 -0.00000 -0.00000 -0.00001 -0.00002 3.02834 D19 -0.11601 -0.00000 -0.00001 -0.00003 -0.00004 -0.11605 D20 1.75473 -0.00000 -0.00001 -0.00004 -0.00004 1.75469 D21 -0.35299 -0.00000 -0.00001 -0.00004 -0.00005 -0.35304 D22 -2.44529 -0.00000 -0.00001 -0.00005 -0.00006 -2.44534 D23 -1.24485 0.00000 0.00000 -0.00000 0.00000 -1.24485 D24 2.93061 0.00000 0.00000 -0.00000 -0.00000 2.93060 D25 0.83831 -0.00000 -0.00000 -0.00001 -0.00001 0.83830 D26 0.00794 -0.00000 0.00001 -0.00001 -0.00001 0.00793 D27 -3.08185 -0.00000 -0.00000 -0.00001 -0.00001 -3.08186 D28 -0.00729 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13905 0.00000 -0.00000 0.00001 0.00001 -3.13905 D30 1.21205 -0.00000 0.00000 0.00001 0.00002 1.21207 D31 -0.88742 -0.00000 0.00000 0.00001 0.00001 -0.88741 D32 -2.94143 0.00000 0.00000 0.00003 0.00003 -2.94140 D33 -2.99291 -0.00000 0.00001 0.00002 0.00003 -2.99289 D34 1.19080 -0.00000 0.00000 0.00001 0.00002 1.19082 D35 -0.86321 0.00000 0.00000 0.00003 0.00004 -0.86317 D36 -0.88922 -0.00000 0.00001 0.00002 0.00003 -0.88919 D37 -2.98869 -0.00000 0.00000 0.00001 0.00002 -2.98867 D38 1.24048 0.00000 0.00001 0.00003 0.00004 1.24052 D39 -0.06798 -0.00000 -0.00000 0.00001 0.00001 -0.06797 D40 -3.12081 -0.00000 -0.00000 0.00001 0.00000 -3.12081 D41 1.95855 0.00000 0.00000 0.00002 0.00002 1.95858 D42 -1.09427 0.00000 -0.00000 0.00002 0.00002 -1.09426 D43 -2.20634 -0.00000 0.00000 0.00001 0.00001 -2.20633 D44 1.02402 -0.00000 -0.00000 0.00001 0.00000 1.02402 D45 0.09751 -0.00000 -0.00001 -0.00006 -0.00007 0.09744 D46 -3.02957 -0.00000 -0.00001 -0.00005 -0.00005 -3.02962 D47 -1.95852 -0.00000 -0.00001 -0.00007 -0.00008 -1.95860 D48 1.19760 -0.00000 -0.00001 -0.00005 -0.00006 1.19753 D49 2.23068 -0.00000 -0.00001 -0.00006 -0.00007 2.23060 D50 -0.89639 -0.00000 -0.00001 -0.00005 -0.00006 -0.89645 D51 -3.08458 0.00000 -0.00000 -0.00001 -0.00001 -3.08459 D52 -0.00782 -0.00000 -0.00000 -0.00002 -0.00002 -0.00784 D53 -0.02890 0.00000 -0.00000 -0.00000 -0.00000 -0.02891 D54 3.04785 -0.00000 -0.00000 -0.00001 -0.00001 3.04784 D55 0.04530 0.00000 0.00000 0.00002 0.00002 0.04532 D56 3.13694 -0.00000 0.00000 0.00001 0.00002 3.13696 D57 -3.00887 0.00000 0.00000 0.00001 0.00001 -3.00886 D58 0.08277 -0.00000 0.00000 0.00001 0.00001 0.08278 D59 3.13686 0.00000 -0.00000 0.00000 0.00000 3.13686 D60 -0.05788 0.00000 -0.00000 -0.00000 -0.00001 -0.05789 D61 0.05768 0.00000 -0.00000 0.00001 0.00001 0.05770 D62 -3.13706 0.00000 -0.00000 0.00000 0.00000 -3.13705 D63 -3.10123 -0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 -0.00000 0.00000 0.00001 0.00001 0.09162 D65 0.09429 -0.00000 0.00000 0.00001 0.00001 0.09429 D66 -2.99606 0.00000 0.00000 0.00001 0.00002 -2.99604 D67 -0.04101 0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04674 -0.00000 -0.00000 -0.00001 -0.00001 3.04673 D69 3.04320 -0.00000 -0.00000 -0.00001 -0.00001 3.04319 D70 -0.04701 0.00000 -0.00000 -0.00000 -0.00001 -0.04702 D71 0.09013 0.00000 -0.00000 0.00002 0.00002 0.09015 D72 -3.11026 0.00000 0.00000 0.00002 0.00002 -3.11024 D73 -3.06577 0.00000 -0.00001 0.00001 0.00001 -3.06577 D74 0.01702 0.00000 0.00000 0.00001 0.00001 0.01703 D75 0.00333 0.00000 -0.00001 0.00001 0.00000 0.00333 D76 3.13450 0.00000 -0.00000 0.00001 0.00000 3.13450 D77 -3.13088 0.00000 -0.00000 0.00000 -0.00000 -3.13088 D78 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08288 -0.00000 -0.00000 0.00001 0.00001 -3.08287 D80 0.05963 -0.00000 -0.00000 0.00001 0.00001 0.05964 D81 0.06970 0.00000 -0.00001 0.00002 0.00001 0.06971 D82 -3.07097 0.00000 -0.00001 0.00002 0.00001 -3.07096 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 -0.00000 0.00000 0.00000 0.00825 D85 0.00232 0.00000 -0.00000 0.00000 0.00000 0.00232 D86 -3.13427 -0.00000 -0.00000 0.00000 0.00000 -3.13427 D87 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D93 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-3.398409D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234524 5.339249 7.762817 2 9 0 -0.205308 7.360613 1.438858 3 9 0 3.014026 10.099913 4.844396 4 8 0 2.772582 5.895595 5.090514 5 1 0 1.828348 5.707042 5.027914 6 7 0 4.863675 6.233777 1.515729 7 7 0 4.814824 8.237662 2.555590 8 7 0 4.708140 7.232042 3.452033 9 7 0 1.910261 7.712389 8.767075 10 7 0 -0.147412 9.180593 15.916586 11 6 0 4.909460 7.586576 1.414708 12 6 0 4.727055 6.049487 2.812936 13 6 0 4.453191 7.510486 4.840432 14 6 0 2.961247 7.288564 5.175995 15 6 0 2.067480 8.055143 4.155587 16 6 0 1.279257 7.344929 3.251096 17 6 0 0.549967 8.053064 2.313509 18 6 0 0.528589 9.445557 2.292397 19 6 0 1.344433 10.141806 3.162584 20 6 0 2.109293 9.440856 4.048419 21 6 0 2.608339 7.816505 6.502819 22 6 0 2.242691 7.100845 7.623234 23 6 0 1.787149 5.499175 9.375399 24 6 0 1.659684 6.842565 9.749004 25 6 0 1.274812 7.322412 11.081741 26 6 0 1.074103 6.440059 12.146269 27 6 0 0.708186 6.913909 13.392143 28 6 0 0.538734 8.287152 13.587807 29 6 0 0.739228 9.178490 12.529542 30 6 0 1.104565 8.694540 11.288360 31 6 0 0.160120 8.780440 14.873331 32 1 0 5.022111 8.105052 0.477184 33 1 0 4.642184 5.110017 3.330498 34 1 0 1.262783 6.266355 3.217829 35 1 0 -0.169631 9.935221 1.620701 36 1 0 2.621301 8.890285 6.623812 37 1 0 1.628355 4.625703 9.985664 38 1 0 1.205993 5.376101 12.013737 39 1 0 0.554585 6.228945 14.212720 40 1 0 0.607429 10.239033 12.685589 41 1 0 1.261266 9.373132 10.463318 42 1 0 4.733471 8.540427 5.025269 43 1 0 5.043908 6.844299 5.465851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073270 0.000000 3 F 5.638148 5.428220 0.000000 4 O 2.782128 4.934440 4.218430 0.000000 5 H 2.789255 4.444253 4.553771 0.964909 0.000000 6 N 6.836572 5.193290 5.426623 4.155252 4.671841 7 N 6.494148 5.217091 3.456803 4.010220 4.629845 8 N 5.318299 5.311439 3.610177 2.866547 3.619700 9 N 2.597204 7.635584 4.722920 4.190637 4.243754 10 N 9.322740 14.591788 11.551330 11.684238 11.598808 11 C 7.245982 5.119814 4.655351 4.575719 5.106972 12 C 5.587349 5.285390 4.844301 3.005163 3.664137 13 C 4.263460 5.770163 2.962489 2.344112 3.190198 14 C 3.319579 4.898822 2.831329 1.408284 1.951052 15 C 4.518417 3.609510 2.356160 2.456604 2.516291 16 C 5.029007 2.342730 3.624633 2.777418 2.478157 17 C 6.316445 1.347199 4.082470 4.160101 3.808684 18 C 7.049643 2.369415 3.621917 5.046503 4.811333 19 C 6.709617 3.620492 2.370188 4.877174 4.835366 20 C 5.534945 4.061354 1.373491 3.754303 3.870363 21 C 2.804305 5.811038 2.851123 2.389870 2.689529 22 C 1.767136 6.656327 4.160685 2.854485 2.974904 23 C 1.681113 8.391873 6.572823 4.414575 4.352647 24 C 2.556430 8.532591 6.041501 4.882297 4.858657 25 C 3.983621 9.755891 7.045839 6.338291 6.290043 26 C 4.666155 10.822798 8.394949 7.277703 7.195636 27 C 6.041405 11.996460 9.409118 8.614856 8.524765 28 C 6.745098 12.206926 9.266089 9.105692 9.032820 29 C 6.300583 11.278303 8.067540 8.381592 8.337359 30 C 4.996423 10.025360 6.866279 7.002120 6.974396 31 C 8.167274 13.514234 10.510249 10.528571 10.448014 32 H 8.276518 5.367022 5.204269 5.587923 6.054727 33 H 5.049240 5.669361 5.462768 2.685181 3.339959 34 H 4.739274 2.552926 4.517603 2.433907 1.977145 35 H 8.039185 2.581269 4.533763 6.083978 5.786063 36 H 3.749237 6.100276 2.187179 3.367797 3.648109 37 H 2.411978 9.159146 7.636733 5.185015 5.078245 38 H 4.373735 10.851642 8.773986 7.117240 7.021294 39 H 6.724210 12.846387 10.430663 9.393896 9.287385 40 H 7.133652 11.637646 8.203375 9.013241 8.981624 41 H 4.950974 9.361729 5.930655 6.576045 6.580685 42 H 4.897595 6.216578 2.328347 3.293095 4.058056 43 H 3.928596 6.636078 3.886598 2.489947 3.438745 6 7 8 9 10 6 N 0.000000 7 N 2.258152 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968121 6.877132 6.025656 0.000000 10 N 15.529951 14.283876 13.518073 7.583215 0.000000 11 C 1.357339 1.316997 2.077719 7.941556 15.440767 12 C 1.317336 2.205004 1.344337 6.793478 14.327243 13 C 3.584987 2.424885 1.438812 4.682497 12.109335 14 C 4.257857 3.347096 2.454969 3.765641 11.340363 15 C 4.254989 3.184526 2.854044 4.626879 12.020543 16 C 4.134515 3.712269 3.436621 5.564100 12.877099 17 C 4.749141 4.275709 4.388703 6.604162 13.667529 18 C 5.450845 4.460952 4.869604 6.843562 13.643522 19 C 5.510888 4.004725 4.457020 6.134537 12.876882 20 C 4.928133 3.316039 3.462447 5.029207 12.083619 21 C 5.697599 4.541649 3.749407 2.371709 9.903226 22 C 6.702461 5.795623 4.847120 1.338980 8.877929 23 C 8.472253 7.948329 6.827978 2.298593 7.751289 24 C 8.855676 7.977870 7.006898 1.335503 6.838935 25 C 10.274903 9.277102 8.367099 2.431781 5.371339 26 C 11.287683 10.450143 9.456384 3.706337 4.818497 27 C 12.600789 11.663948 10.719451 4.844978 3.498959 28 C 12.986783 11.832042 11.010500 5.044889 2.586937 29 C 12.123798 10.815515 10.096638 4.204395 3.501171 30 C 10.755956 9.499265 8.748296 2.823234 4.819145 31 C 14.388692 13.179061 12.390645 6.441281 1.158912 32 H 2.146008 2.092922 3.116159 8.863412 16.317349 33 H 2.145991 3.226832 2.126525 6.617560 14.068383 34 H 3.983043 4.116019 3.585790 5.770993 13.104955 35 H 6.248670 5.347945 5.869719 7.767727 14.315805 36 H 6.178818 4.667750 4.143048 2.546879 9.700809 37 H 9.208311 8.854707 7.678959 3.330474 7.686104 38 H 11.149996 10.519921 9.434634 4.061410 5.615878 39 H 13.408276 12.572719 11.578022 5.804612 3.479681 40 H 12.606485 11.150091 10.541175 4.841080 3.482732 41 H 10.143582 8.743526 8.100822 2.460997 5.635563 42 H 4.201721 2.489498 2.046359 4.759965 11.952138 43 H 4.001085 3.234743 2.078112 4.633724 11.900669 11 12 13 14 15 11 C 0.000000 12 C 2.085895 0.000000 13 C 3.456813 2.514013 0.000000 14 C 4.246365 3.199599 1.545234 0.000000 15 C 3.976031 3.591478 2.541118 1.558106 0.000000 16 C 4.075425 3.709107 3.553486 2.556855 1.394204 17 C 4.475559 4.659594 4.681334 3.820020 2.386650 18 C 4.839233 5.425069 5.063544 4.345754 2.787994 19 C 4.721619 5.320851 4.404928 3.848233 2.421366 20 C 4.267988 4.458754 3.138068 2.574803 1.390479 21 C 5.588998 4.607228 2.502131 1.470962 2.420532 22 C 6.774466 5.515105 3.577444 2.557449 3.600827 23 C 8.802197 7.211922 5.631970 4.713324 5.818763 24 C 8.976363 7.625403 5.687168 4.775500 5.737853 25 C 10.331117 9.050495 7.006525 6.141909 7.009766 26 C 11.453858 10.030339 8.120302 7.270901 8.212569 27 C 12.710709 11.349809 9.354824 8.527705 9.405533 28 C 12.952930 11.774847 9.614715 8.810468 9.558120 29 C 11.977670 10.959282 8.700470 7.910996 8.552735 30 C 10.639258 9.589138 7.361458 6.541028 7.225821 31 C 14.321874 13.182114 10.986460 10.203448 10.910276 32 H 1.077246 3.125403 4.440170 5.195443 4.718367 33 H 3.142456 1.075953 2.842159 3.313227 3.997954 34 H 4.276972 3.494589 3.789381 2.786415 2.174096 35 H 5.599619 6.363795 6.133228 5.426537 3.868463 36 H 5.836959 5.198761 2.905187 2.185692 2.663890 37 H 9.643324 7.942111 6.540266 5.656885 6.778177 38 H 11.442958 9.874516 8.158198 7.313902 8.346853 39 H 13.586656 12.140708 10.231386 9.411547 10.332946 40 H 12.352156 11.488816 9.153215 8.404744 8.925360 41 H 9.918591 9.032534 6.728647 5.932213 6.494193 42 H 3.738577 3.331553 1.083282 2.175007 2.845936 43 H 4.120778 2.787486 1.088072 2.149154 3.470167 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428012 1.392817 0.000000 19 C 2.799036 2.390595 1.381155 0.000000 20 C 2.391149 2.714291 2.362680 1.364201 0.000000 21 C 3.544369 4.673668 4.970596 4.261650 2.985238 22 C 4.483679 5.653778 6.070720 5.472816 4.274664 23 C 6.416530 7.610733 8.205293 7.768468 6.634557 24 C 6.528392 7.614680 7.978467 7.373283 6.280918 25 C 7.830679 8.828428 9.072881 8.406360 7.392685 26 C 8.943432 9.977959 10.316462 9.720216 8.697791 27 C 10.166255 11.138170 11.386214 10.745604 9.780273 28 C 10.405948 11.276733 11.354660 10.619519 9.736407 29 C 9.473286 10.279578 10.242794 9.435792 8.595078 30 C 8.151662 9.014822 9.045614 8.257140 7.347327 31 C 11.763907 12.586905 12.603891 11.848946 11.018809 32 H 4.720311 4.834756 5.028289 4.988492 4.798187 33 H 4.038615 5.142181 6.065988 6.018492 5.068245 34 H 1.079213 2.125613 3.391576 3.876705 3.388793 35 H 3.386307 2.130803 1.085568 2.170822 3.366259 36 H 3.945177 4.854902 4.842409 3.895741 2.682896 37 H 7.271208 8.471817 9.144771 8.778521 7.659496 38 H 8.981400 10.084192 10.560483 10.053558 8.988019 39 H 11.042091 12.038216 12.346715 11.749036 10.772488 40 H 9.891251 10.600085 10.423735 9.551977 8.803033 41 H 7.492001 8.286610 8.204024 7.341560 6.471064 42 H 4.063066 5.009278 5.095967 4.185641 2.941312 43 H 4.396405 5.620843 6.101267 5.464861 4.166916 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781017 2.417219 0.000000 24 C 3.519406 2.219347 1.400188 0.000000 25 C 4.794679 3.598215 2.549173 1.467844 0.000000 26 C 6.008078 4.718059 3.011879 2.500359 1.397158 27 C 7.203335 5.972433 4.393161 3.766019 2.413690 28 C 7.396068 6.315610 5.203435 4.252031 2.784404 29 C 6.455228 5.536142 4.958237 3.746356 2.414127 30 C 5.092513 4.155520 3.786252 2.471354 1.398003 31 C 8.774304 7.728004 6.606147 5.680034 4.212427 32 H 6.497525 7.733022 9.820072 9.943160 11.274369 33 H 4.639528 5.305520 6.696529 7.286580 8.735882 34 H 3.873583 4.589574 6.227294 6.568546 7.934514 35 H 6.003429 7.062817 9.145646 8.887081 9.920910 36 H 1.080653 2.084295 4.445972 3.858068 4.913694 37 H 4.824084 3.476321 1.077307 2.229678 2.932339 38 H 6.188082 4.829700 2.704388 2.735940 2.159046 39 H 8.135159 6.857932 5.044943 4.639239 3.393733 40 H 6.935339 6.176547 5.900453 4.611590 3.394761 41 H 4.463546 3.767302 4.058037 2.659465 2.141981 42 H 2.687639 3.876313 6.070721 5.885964 7.080023 43 H 2.820015 3.544987 5.263117 5.458788 6.780331 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785327 2.423504 1.398072 0.000000 30 C 2.412389 2.784541 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428025 2.446867 3.708284 32 H 12.430869 13.668392 13.857210 12.835680 11.514173 33 H 9.603022 10.952948 11.495428 10.789252 9.417596 34 H 8.932122 10.209974 10.589821 9.770498 8.429388 35 H 11.160224 12.184651 12.100807 10.972760 9.829878 36 H 6.236582 7.305914 7.293701 6.205071 4.908851 37 H 2.875290 4.205555 5.250611 5.290532 4.304278 38 H 1.080262 2.124304 3.375966 3.865500 3.398308 39 H 2.141189 1.079868 2.151043 3.401029 3.864391 40 H 3.865340 3.400856 2.151407 1.080033 2.141226 41 H 3.386779 3.864155 3.385829 2.140021 1.079693 42 H 8.277146 9.426190 9.538187 8.524976 7.240098 43 H 7.781436 9.034901 9.399180 8.595025 7.269349 31 32 33 34 35 31 C 0.000000 32 H 15.210002 0.000000 33 H 12.915026 4.154031 0.000000 34 H 11.974440 5.002449 3.573536 0.000000 35 H 13.306933 5.622396 7.025635 4.250083 0.000000 36 H 8.609532 6.645413 5.405581 4.509024 5.823428 37 H 6.580794 10.678700 7.321814 6.973447 10.069575 38 H 4.567346 12.453995 9.342208 8.841028 11.432109 39 H 2.664984 14.565147 11.678322 11.017739 13.146098 40 H 2.667170 13.156308 11.406304 10.288349 11.096299 41 H 4.583887 10.745923 8.971169 7.883475 8.975259 42 H 10.860823 4.577984 3.827309 4.525916 6.130003 43 H 10.775004 5.145558 2.780080 4.436725 7.177741 36 37 38 39 40 36 H 0.000000 37 H 5.520384 0.000000 38 H 6.588162 2.203308 0.000000 39 H 8.303347 4.646651 2.446876 0.000000 40 H 6.528395 6.312000 4.945479 4.291355 0.000000 41 H 4.101786 4.785498 4.287553 4.944019 2.473009 42 H 2.671891 7.040761 8.443621 10.354481 8.865099 43 H 3.375790 6.084149 7.730460 9.850908 9.128591 41 42 43 41 H 0.000000 42 H 6.505535 0.000000 43 H 6.758554 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354720 0.0584632 0.0556848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4572327247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4220315000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000033 -0.000027 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3047 2921. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3379. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1689 219. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000000011 -0.000001140 2 9 -0.000002077 0.000002195 0.000001052 3 9 0.000000145 0.000000275 0.000000030 4 8 -0.000001173 0.000002008 -0.000000452 5 1 -0.000001819 0.000000288 -0.000000632 6 7 -0.000003632 -0.000000895 -0.000000180 7 7 -0.000000439 0.000000970 -0.000000093 8 7 -0.000001575 0.000001047 -0.000000603 9 7 0.000000170 -0.000000190 0.000001245 10 7 0.000003216 -0.000000684 0.000000845 11 6 -0.000001937 -0.000001739 0.000000661 12 6 -0.000000604 -0.000001085 -0.000003361 13 6 -0.000000307 0.000000068 -0.000002355 14 6 0.000000015 -0.000002913 -0.000000310 15 6 -0.000001956 0.000002395 -0.000000816 16 6 -0.000001324 0.000000165 0.000001305 17 6 -0.000000781 0.000001312 0.000000687 18 6 -0.000000703 0.000001862 0.000000600 19 6 -0.000000371 0.000000779 0.000000413 20 6 0.000000164 -0.000000143 0.000000876 21 6 -0.000000274 0.000000827 0.000001222 22 6 -0.000000335 -0.000000655 -0.000001310 23 6 -0.000001035 -0.000000216 0.000001483 24 6 0.000001432 -0.000000299 -0.000001810 25 6 0.000001228 -0.000000847 0.000000501 26 6 0.000000977 -0.000000107 0.000000865 27 6 0.000001993 -0.000001072 -0.000000310 28 6 0.000001893 0.000000105 0.000001166 29 6 0.000002596 -0.000000939 0.000000396 30 6 0.000001799 0.000000273 0.000000943 31 6 0.000004011 -0.000000627 0.000000835 32 1 -0.000001977 -0.000000005 -0.000000532 33 1 -0.000001928 -0.000000494 -0.000001554 34 1 -0.000001657 0.000001061 -0.000000457 35 1 -0.000000449 0.000002030 0.000001271 36 1 0.000000862 -0.000000465 -0.000000085 37 1 -0.000000280 -0.000000184 -0.000000412 38 1 0.000000723 -0.000000495 -0.000000085 39 1 0.000001754 -0.000000560 0.000000358 40 1 0.000002998 -0.000000304 0.000001045 41 1 0.000001977 -0.000000380 0.000000542 42 1 -0.000000399 -0.000001083 -0.000000645 43 1 -0.000001092 -0.000001274 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004011 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002241 RMS 0.000000409 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.22D-10 DEPred=-3.40D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.39D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00100 0.00325 0.00550 0.00611 0.01098 Eigenvalues --- 0.01169 0.01395 0.01540 0.01615 0.01839 Eigenvalues --- 0.01861 0.01908 0.01927 0.02077 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02202 0.02223 Eigenvalues --- 0.02225 0.02242 0.02253 0.02258 0.02273 Eigenvalues --- 0.02302 0.02353 0.02457 0.02487 0.02521 Eigenvalues --- 0.02575 0.02915 0.03638 0.04763 0.05333 Eigenvalues --- 0.05535 0.06124 0.06665 0.06844 0.07710 Eigenvalues --- 0.07963 0.08276 0.09196 0.11951 0.12773 Eigenvalues --- 0.15575 0.15851 0.15953 0.15976 0.15999 Eigenvalues --- 0.16002 0.16009 0.16033 0.16054 0.16107 Eigenvalues --- 0.16260 0.16769 0.19841 0.21715 0.22041 Eigenvalues --- 0.22856 0.23029 0.23228 0.23639 0.23799 Eigenvalues --- 0.23978 0.24042 0.24657 0.24928 0.25048 Eigenvalues --- 0.25107 0.25417 0.25844 0.25970 0.26451 Eigenvalues --- 0.28096 0.28553 0.32719 0.33721 0.34880 Eigenvalues --- 0.34922 0.35458 0.35523 0.35795 0.35823 Eigenvalues --- 0.35874 0.35900 0.35949 0.36071 0.36184 Eigenvalues --- 0.36335 0.36440 0.36905 0.39326 0.40148 Eigenvalues --- 0.41224 0.41486 0.42238 0.42545 0.42961 Eigenvalues --- 0.44183 0.45216 0.45994 0.46193 0.46833 Eigenvalues --- 0.46909 0.47231 0.47260 0.48154 0.49453 Eigenvalues --- 0.50287 0.52049 0.52345 0.52553 0.54197 Eigenvalues --- 0.54362 0.54752 0.55899 0.56323 0.57565 Eigenvalues --- 0.60800 0.69551 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.21319192D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00198604D-03 Quartic linear search produced a step of 0.38516. Iteration 1 RMS(Cart)= 0.00008144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 -0.00000 -0.00000 -0.00001 3.33940 R2 3.17684 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 0.00000 2.54584 R4 2.59552 -0.00000 -0.00000 -0.00000 -0.00001 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66127 -0.00000 -0.00000 -0.00000 -0.00001 2.66126 R7 2.56500 -0.00000 -0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 -0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 -0.00000 -0.00000 -0.00000 2.71896 R13 2.53030 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 0.00000 2.03326 R18 2.92007 0.00000 0.00000 -0.00000 0.00000 2.92007 R19 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 0.00000 2.05616 R21 2.94439 0.00000 0.00000 0.00000 0.00001 2.94440 R22 2.77972 0.00000 -0.00000 0.00000 -0.00000 2.77971 R23 2.63466 -0.00000 0.00000 0.00000 0.00000 2.63467 R24 2.62763 -0.00000 -0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 -0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 -0.00000 0.00000 0.00000 2.63204 R28 2.61000 -0.00000 -0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03582 -0.00000 -0.00000 -0.00000 -0.00000 2.03582 R35 2.77382 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 -0.00000 0.00000 0.00000 2.64184 R38 2.61209 -0.00000 -0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 -0.00000 -0.00000 -0.00000 -0.00000 2.64197 R43 2.69858 -0.00000 0.00000 -0.00000 0.00000 2.69858 R44 2.61043 -0.00000 0.00000 -0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90532 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 -0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A7 2.25424 0.00000 -0.00000 -0.00000 -0.00001 2.25424 A8 1.95758 0.00000 -0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 -0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A13 2.21932 -0.00000 -0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87842 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88749 -0.00000 -0.00000 -0.00000 -0.00001 1.88748 A20 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00001 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00001 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00001 1.91875 A25 1.95625 0.00000 -0.00000 0.00001 0.00000 1.95625 A26 1.85097 -0.00000 -0.00001 -0.00001 -0.00002 1.85095 A27 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A28 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 A31 2.13854 0.00000 0.00001 0.00000 0.00001 2.13855 A32 2.07466 -0.00000 -0.00000 -0.00000 -0.00001 2.07466 A33 2.06307 0.00000 -0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 -0.00000 -0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14748 -0.00000 -0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 A45 2.01300 0.00000 -0.00000 0.00000 0.00000 2.01300 A46 1.96781 -0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A48 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 -0.00000 -0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A51 2.23107 0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99503 0.00000 0.00000 0.00000 0.00000 1.99503 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 -0.00000 -0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 0.00000 -0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 0.00000 -0.00000 0.00000 2.07942 A57 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 -0.00000 -0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 0.00000 2.07206 A61 2.08884 0.00000 -0.00000 0.00000 0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A64 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09347 0.00000 -0.00000 0.00000 0.00000 2.09347 A67 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 -0.00000 -0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 0.00000 -0.00000 0.00000 -0.00000 2.10465 A71 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 A74 3.14130 -0.00000 0.00000 -0.00001 -0.00001 3.14129 D1 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00001 -0.00000 0.00000 3.08217 D3 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D4 3.13582 -0.00000 -0.00000 0.00000 0.00000 3.13583 D5 -2.85004 0.00000 0.00001 0.00002 0.00003 -2.85001 D6 -0.77132 0.00000 0.00002 0.00003 0.00004 -0.77127 D7 1.30458 -0.00000 0.00001 0.00001 0.00002 1.30460 D8 0.00348 -0.00000 0.00000 -0.00002 -0.00001 0.00346 D9 3.13740 -0.00000 0.00000 -0.00001 -0.00001 3.13740 D10 -0.01180 0.00000 -0.00001 0.00003 0.00002 -0.01177 D11 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D12 -0.01312 0.00000 -0.00001 0.00002 0.00002 -0.01310 D13 -3.03779 0.00000 0.00001 0.00002 0.00003 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12810 -0.00000 0.00000 -0.00001 -0.00001 -3.12811 D16 0.01650 -0.00000 0.00001 -0.00004 -0.00003 0.01647 D17 -3.12788 -0.00000 0.00000 -0.00001 -0.00001 -3.12789 D18 3.02834 -0.00000 -0.00001 -0.00004 -0.00004 3.02829 D19 -0.11605 -0.00000 -0.00001 -0.00001 -0.00002 -0.11607 D20 1.75469 -0.00000 -0.00002 -0.00001 -0.00003 1.75466 D21 -0.35304 -0.00000 -0.00002 -0.00002 -0.00003 -0.35308 D22 -2.44534 -0.00000 -0.00002 -0.00002 -0.00004 -2.44538 D23 -1.24485 -0.00000 0.00000 -0.00001 -0.00001 -1.24486 D24 2.93060 -0.00000 -0.00000 -0.00002 -0.00002 2.93059 D25 0.83830 -0.00000 -0.00000 -0.00002 -0.00002 0.83828 D26 0.00793 -0.00000 -0.00000 0.00000 -0.00000 0.00793 D27 -3.08186 -0.00000 -0.00000 -0.00000 -0.00001 -3.08187 D28 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13905 0.00000 0.00000 0.00000 0.00000 -3.13905 D30 1.21207 -0.00000 0.00001 0.00001 0.00001 1.21208 D31 -0.88741 0.00000 0.00000 0.00001 0.00001 -0.88740 D32 -2.94140 0.00000 0.00001 0.00002 0.00003 -2.94137 D33 -2.99289 -0.00000 0.00001 0.00001 0.00002 -2.99286 D34 1.19082 0.00000 0.00001 0.00001 0.00002 1.19084 D35 -0.86317 0.00000 0.00001 0.00002 0.00003 -0.86313 D36 -0.88919 -0.00000 0.00001 0.00001 0.00002 -0.88917 D37 -2.98867 0.00000 0.00001 0.00001 0.00002 -2.98866 D38 1.24052 0.00000 0.00001 0.00002 0.00003 1.24056 D39 -0.06797 -0.00000 0.00000 0.00001 0.00002 -0.06796 D40 -3.12081 0.00000 0.00000 0.00001 0.00001 -3.12080 D41 1.95858 -0.00000 0.00001 0.00002 0.00003 1.95860 D42 -1.09426 -0.00000 0.00001 0.00001 0.00002 -1.09424 D43 -2.20633 0.00000 0.00000 0.00002 0.00002 -2.20631 D44 1.02402 0.00000 0.00000 0.00001 0.00002 1.02404 D45 0.09744 0.00000 -0.00003 -0.00003 -0.00006 0.09738 D46 -3.02962 0.00000 -0.00002 -0.00002 -0.00004 -3.02966 D47 -1.95860 -0.00000 -0.00003 -0.00004 -0.00007 -1.95867 D48 1.19753 -0.00000 -0.00002 -0.00003 -0.00005 1.19748 D49 2.23060 -0.00000 -0.00003 -0.00004 -0.00007 2.23053 D50 -0.89645 -0.00000 -0.00002 -0.00003 -0.00005 -0.89650 D51 -3.08459 0.00000 -0.00000 0.00000 -0.00000 -3.08459 D52 -0.00784 -0.00000 -0.00001 -0.00001 -0.00002 -0.00786 D53 -0.02891 0.00000 -0.00000 0.00000 0.00000 -0.02890 D54 3.04784 -0.00000 -0.00000 -0.00001 -0.00001 3.04783 D55 0.04532 -0.00000 0.00001 -0.00000 0.00001 0.04533 D56 3.13696 -0.00000 0.00001 0.00000 0.00001 3.13696 D57 -3.00886 -0.00000 0.00001 -0.00000 0.00000 -3.00886 D58 0.08278 -0.00000 0.00000 -0.00000 0.00000 0.08278 D59 3.13686 0.00000 0.00000 -0.00000 0.00000 3.13686 D60 -0.05789 0.00000 -0.00000 -0.00000 -0.00001 -0.05790 D61 0.05770 0.00000 0.00000 0.00001 0.00001 0.05771 D62 -3.13705 0.00000 0.00000 0.00001 0.00001 -3.13705 D63 -3.10123 -0.00000 -0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 -0.00000 0.00000 0.00000 0.00001 0.09163 D65 0.09429 -0.00000 0.00000 0.00000 0.00000 0.09430 D66 -2.99604 -0.00000 0.00001 0.00001 0.00001 -2.99603 D67 -0.04101 0.00000 -0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 -0.00000 -0.00000 -0.00001 3.04672 D69 3.04319 0.00000 -0.00000 0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 -0.00000 -0.00000 -0.00000 -0.04702 D71 0.09015 0.00000 0.00001 0.00002 0.00003 0.09018 D72 -3.11024 0.00000 0.00001 0.00002 0.00003 -3.11021 D73 -3.06577 0.00000 0.00000 0.00001 0.00001 -3.06576 D74 0.01703 0.00000 0.00000 0.00001 0.00002 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13088 0.00000 -0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 -0.00002 -0.00002 -3.08289 D80 0.05964 -0.00000 0.00000 -0.00002 -0.00002 0.05962 D81 0.06971 0.00000 0.00000 -0.00002 -0.00002 0.06969 D82 -3.07096 0.00000 0.00000 -0.00002 -0.00002 -3.07098 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D98 -0.00201 0.00000 -0.00000 0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.563748D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234539 5.339241 7.762814 2 9 0 -0.205406 7.360587 1.439017 3 9 0 3.014102 10.099890 4.844384 4 8 0 2.772669 5.895576 5.090522 5 1 0 1.828435 5.707018 5.027918 6 7 0 4.863612 6.233821 1.515663 7 7 0 4.814795 8.237694 2.555553 8 7 0 4.708175 7.232061 3.451988 9 7 0 1.910320 7.712385 8.767072 10 7 0 -0.147509 9.180624 15.916532 11 6 0 4.909373 7.586621 1.414658 12 6 0 4.727089 6.049512 2.812876 13 6 0 4.453264 7.510477 4.840398 14 6 0 2.961332 7.288541 5.176002 15 6 0 2.067518 8.055121 4.155630 16 6 0 1.279248 7.344904 3.251181 17 6 0 0.549916 8.053038 2.313628 18 6 0 0.528535 9.445531 2.292515 19 6 0 1.344422 10.141781 3.162659 20 6 0 2.109329 9.440833 4.048457 21 6 0 2.608448 7.816486 6.502831 22 6 0 2.242758 7.100833 7.623237 23 6 0 1.787131 5.499172 9.375389 24 6 0 1.659695 6.842564 9.748992 25 6 0 1.274803 7.322418 11.081722 26 6 0 1.074021 6.440066 12.146237 27 6 0 0.708084 6.913922 13.392103 28 6 0 0.538683 8.287172 13.587772 29 6 0 0.739249 9.178508 12.529520 30 6 0 1.104607 8.694553 11.288346 31 6 0 0.160047 8.780466 14.873287 32 1 0 5.021956 8.105112 0.477135 33 1 0 4.642270 5.110033 3.330430 34 1 0 1.262772 6.266330 3.217904 35 1 0 -0.169724 9.935196 1.620860 36 1 0 2.621448 8.890266 6.623829 37 1 0 1.628301 4.625702 9.985647 38 1 0 1.205871 5.376104 12.013702 39 1 0 0.554427 6.228959 14.212670 40 1 0 0.607489 10.239055 12.685570 41 1 0 1.261362 9.373144 10.463314 42 1 0 4.733547 8.540413 5.025251 43 1 0 5.043998 6.844274 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073160 0.000000 3 F 5.638150 5.428217 0.000000 4 O 2.782129 4.934438 4.218427 0.000000 5 H 2.789236 4.444211 4.553769 0.964910 0.000000 6 N 6.836608 5.193306 5.426561 4.155247 4.671805 7 N 6.494176 5.217125 3.456735 4.010220 4.629822 8 N 5.318352 5.311483 3.610138 2.866560 3.619698 9 N 2.597203 7.635473 4.722922 4.190639 4.243757 10 N 9.322740 14.591584 11.551333 11.684240 11.598802 11 C 7.246001 5.119829 4.655275 4.575709 5.106929 12 C 5.587413 5.285444 4.844266 3.005183 3.664138 13 C 4.263511 5.770188 2.962476 2.344113 3.190196 14 C 3.319578 4.898824 2.831331 1.408280 1.951050 15 C 4.518372 3.609509 2.356158 2.456603 2.516274 16 C 5.028927 2.342730 3.624633 2.777415 2.478119 17 C 6.316350 1.347199 4.082467 4.160098 3.808647 18 C 7.049557 2.369414 3.621915 5.046500 4.811305 19 C 6.709555 3.620491 2.370187 4.877171 4.835347 20 C 5.534907 4.061355 1.373489 3.754300 3.870351 21 C 2.804302 5.811009 2.851128 2.389870 2.689543 22 C 1.767132 6.656242 4.160689 2.854487 2.974906 23 C 1.681116 8.391727 6.572828 4.414579 4.352633 24 C 2.556429 8.532446 6.041504 4.882299 4.858650 25 C 3.983621 9.755728 7.045842 6.338293 6.290037 26 C 4.666156 10.822609 8.394956 7.277705 7.195621 27 C 6.041405 11.996259 9.409123 8.614858 8.524752 28 C 6.745098 12.206739 9.266093 9.105695 9.032815 29 C 6.300583 11.278141 8.067541 8.381595 8.337361 30 C 4.996423 10.025212 6.866279 7.002123 6.974399 31 C 8.167274 13.514038 10.510252 10.528574 10.448009 32 H 8.276525 5.367015 5.204179 5.587905 6.054672 33 H 5.049330 5.669427 5.462752 2.685221 3.339989 34 H 4.739202 2.552918 4.517607 2.433915 1.977108 35 H 8.039085 2.581269 4.533760 6.083975 5.786032 36 H 3.749235 6.100270 2.187188 3.367798 3.648131 37 H 2.411980 9.158983 7.636738 5.185018 5.078226 38 H 4.373736 10.851444 8.773994 7.117242 7.021272 39 H 6.724211 12.846173 10.430670 9.393898 9.287367 40 H 7.133652 11.637498 8.203374 9.013244 8.981631 41 H 4.950974 9.361609 5.930651 6.576048 6.580697 42 H 4.897632 6.216617 2.328341 3.293094 4.058055 43 H 3.928680 6.636089 3.886599 2.489937 3.438738 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351392 0.000000 9 N 7.968126 6.877128 6.025680 0.000000 10 N 15.529972 14.283884 13.518115 7.583216 0.000000 11 C 1.357338 1.316997 2.077716 7.941544 15.440765 12 C 1.317335 2.205005 1.344337 6.793511 14.327295 13 C 3.584983 2.424884 1.438811 4.682532 12.109387 14 C 4.257839 3.347084 2.454970 3.765641 11.340364 15 C 4.254963 3.184511 2.854052 4.626832 12.020479 16 C 4.134513 3.712285 3.436655 5.564023 12.876981 17 C 4.749135 4.275724 4.388734 6.604065 13.667364 18 C 5.450824 4.460951 4.869622 6.843466 13.643352 19 C 5.510849 4.004699 4.457019 6.134464 12.876760 20 C 4.928088 3.315999 3.462435 5.029162 12.083552 21 C 5.697582 4.541628 3.749407 2.371710 9.903229 22 C 6.702466 5.795623 4.847146 1.338981 8.877930 23 C 8.472293 7.948360 6.828037 2.298595 7.751288 24 C 8.855697 7.977882 7.006940 1.335503 6.838937 25 C 10.274925 9.277113 8.367141 2.431781 5.371340 26 C 11.287722 10.450171 9.456442 3.706339 4.818497 27 C 12.600825 11.663972 10.719507 4.844979 3.498960 28 C 12.986804 11.832051 11.010542 5.044890 2.586937 29 C 12.123803 10.815508 10.096664 4.204395 3.501171 30 C 10.755960 9.499257 8.748320 2.823234 4.819146 31 C 14.388713 13.179068 12.390686 6.441282 1.158912 32 H 2.146007 2.092921 3.116156 8.863384 16.317325 33 H 2.145989 3.226834 2.126528 6.617618 14.068463 34 H 3.983056 4.116048 3.585838 5.770932 13.104852 35 H 6.248657 5.347952 5.869742 7.767614 14.315590 36 H 6.178783 4.667706 4.143024 2.546881 9.700813 37 H 9.208362 8.854746 7.679026 3.330476 7.686105 38 H 11.150049 10.519962 9.434705 4.061411 5.615878 39 H 13.408322 12.572753 11.578088 5.804613 3.479682 40 H 12.606479 11.150072 10.541190 4.841080 3.482730 41 H 10.143570 8.743501 8.100830 2.460996 5.635563 42 H 4.201726 2.489508 2.046360 4.759986 11.952179 43 H 4.001082 3.234749 2.078108 4.633795 11.900773 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456808 2.514010 0.000000 14 C 4.246342 3.199603 1.545234 0.000000 15 C 3.975997 3.591487 2.541127 1.558110 0.000000 16 C 4.075420 3.709146 3.553506 2.556857 1.394205 17 C 4.475551 4.659629 4.681353 3.820022 2.386649 18 C 4.839206 5.425088 5.063560 4.345757 2.787993 19 C 4.721570 5.320851 4.404937 3.848237 2.421365 20 C 4.267932 4.458743 3.138069 2.574807 1.390479 21 C 5.588970 4.607234 2.502134 1.470962 2.420517 22 C 6.774457 5.515138 3.577477 2.557448 3.600788 23 C 8.802220 7.211991 5.632030 4.713326 5.818710 24 C 8.976366 7.625454 5.687217 4.775499 5.737797 25 C 10.331119 9.050546 7.006576 6.141910 7.009707 26 C 11.453877 10.030407 8.120366 7.270903 8.212505 27 C 12.710725 11.349874 9.354887 8.527706 9.405468 28 C 12.952930 11.774899 9.614767 8.810469 9.558058 29 C 11.977653 10.959318 8.700508 7.910996 8.552679 30 C 10.639242 9.589172 7.361493 6.541028 7.225767 31 C 14.321873 13.182166 10.986512 10.203449 10.910213 32 H 1.077246 3.125400 4.440165 5.195413 4.718319 33 H 3.142453 1.075954 2.842157 3.313244 3.997981 34 H 4.276980 3.494646 3.789410 2.786425 2.174103 35 H 5.599602 6.363821 6.133246 5.426539 3.868461 36 H 5.836912 5.198746 2.905166 2.185691 2.663890 37 H 9.643356 7.942189 6.540331 5.656887 6.778121 38 H 11.442991 9.874596 8.158272 7.313905 8.346788 39 H 13.586681 12.140783 10.231457 9.411550 10.332878 40 H 12.352128 11.488841 9.153243 8.404744 8.925308 41 H 9.918558 9.032551 6.728666 5.932211 6.494147 42 H 3.738585 3.331552 1.083281 2.175007 2.845955 43 H 4.120780 2.787472 1.088073 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799037 2.390594 1.381154 0.000000 20 C 2.391151 2.714290 2.362681 1.364202 0.000000 21 C 3.544346 4.673642 4.970572 4.261631 2.985226 22 C 4.483615 5.653703 6.070648 5.472762 4.274630 23 C 6.416432 7.610611 8.205177 7.768387 6.634510 24 C 6.528295 7.614558 7.978347 7.373196 6.280866 25 C 7.830575 8.828291 9.072744 8.406260 7.392627 26 C 8.943315 9.977803 10.316309 9.720107 8.697730 27 C 10.166134 11.138007 11.386050 10.745488 9.780209 28 C 10.405836 11.276580 11.354503 10.619405 9.736344 29 C 9.473187 10.279444 10.242655 9.435688 8.595020 30 C 8.151569 9.014698 9.045486 8.257044 7.347271 31 C 11.763792 12.586746 12.603727 11.848828 11.018745 32 H 4.720287 4.834725 5.028236 4.988418 4.798113 33 H 4.038669 5.142230 6.066022 6.018508 5.068253 34 H 1.079213 2.125608 3.391574 3.876705 3.388797 35 H 3.386307 2.130804 1.085568 2.170820 3.366259 36 H 3.945174 4.854897 4.842405 3.895739 2.682896 37 H 7.271103 8.471684 9.144645 8.778433 7.659446 38 H 8.981277 10.084031 10.560327 10.053449 8.987958 39 H 11.041963 12.038043 12.346543 11.748915 10.772423 40 H 9.891162 10.599961 10.423604 9.551878 8.802977 41 H 7.491925 8.286507 8.203916 7.341475 6.471014 42 H 4.063096 5.009311 5.096000 4.185665 2.941327 43 H 4.396412 5.620852 6.101278 5.464870 4.166920 21 22 23 24 25 21 C 0.000000 22 C 1.378840 0.000000 23 C 3.781019 2.417220 0.000000 24 C 3.519406 2.219347 1.400187 0.000000 25 C 4.794680 3.598215 2.549172 1.467845 0.000000 26 C 6.008081 4.718060 3.011878 2.500360 1.397158 27 C 7.203338 5.972434 4.393159 3.766020 2.413690 28 C 7.396071 6.315611 5.203435 4.252033 2.784404 29 C 6.455230 5.536143 4.958237 3.746357 2.414126 30 C 5.092514 4.155521 3.786252 2.471355 1.398003 31 C 8.774307 7.728006 6.606147 5.680036 4.212428 32 H 6.497487 7.733000 9.820079 9.943147 11.274353 33 H 4.639553 5.305576 6.696625 7.286656 8.735961 34 H 3.873573 4.589524 6.227207 6.568463 7.934425 35 H 6.003400 7.062734 9.145508 8.886939 9.920744 36 H 1.080653 2.084297 4.445975 3.858069 4.913696 37 H 4.824086 3.476322 1.077307 2.229679 2.932340 38 H 6.188084 4.829701 2.704386 2.735941 2.159046 39 H 8.135162 6.857934 5.044941 4.639240 3.393734 40 H 6.935340 6.176549 5.900453 4.611591 3.394762 41 H 4.463546 3.767302 4.058038 2.659465 2.141981 42 H 2.687631 3.876332 6.070768 5.885999 7.080060 43 H 2.820030 3.545048 5.263221 5.458881 6.780428 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403415 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784541 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428025 2.446867 3.708285 32 H 12.430870 13.668388 13.857189 12.835643 11.514137 33 H 9.603117 10.953041 11.495508 10.789315 9.417657 34 H 8.932018 10.209867 10.589724 9.770417 8.429313 35 H 11.160036 12.184449 12.100612 10.972587 9.829720 36 H 6.236586 7.305918 7.293705 6.205074 4.908853 37 H 2.875290 4.205555 5.250612 5.290533 4.304280 38 H 1.080262 2.124303 3.375966 3.865498 3.398308 39 H 2.141189 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386779 3.864155 3.385829 2.140022 1.079693 42 H 8.277199 9.426241 9.538227 8.525000 7.240119 43 H 7.781552 9.035016 9.399281 8.595107 7.269426 31 32 33 34 35 31 C 0.000000 32 H 15.209979 0.000000 33 H 12.915106 4.154028 0.000000 34 H 11.974341 5.002439 3.573610 0.000000 35 H 13.306727 5.622353 7.025675 4.250079 0.000000 36 H 8.609536 6.645355 5.405585 4.509031 5.823420 37 H 6.580794 10.678717 7.321920 6.973351 10.069423 38 H 4.567347 12.454010 9.342315 8.840916 11.431918 39 H 2.664984 14.565153 11.678425 11.017624 13.145884 40 H 2.667169 13.156258 11.406357 10.288277 11.096135 41 H 4.583888 10.745871 8.971214 7.883416 8.975127 42 H 10.860862 4.577994 3.827304 4.525951 6.130038 43 H 10.775106 5.145564 2.780057 4.436739 7.177753 36 37 38 39 40 36 H 0.000000 37 H 5.520387 0.000000 38 H 6.588166 2.203306 0.000000 39 H 8.303351 4.646650 2.446876 0.000000 40 H 6.528398 6.312002 4.945478 4.291354 0.000000 41 H 4.101786 4.785500 4.287553 4.944019 2.473010 42 H 2.671854 7.040813 8.443684 10.354541 8.865113 43 H 3.375780 6.084258 7.730586 9.851034 9.128661 41 42 43 41 H 0.000000 42 H 6.505538 0.000000 43 H 6.758610 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354697 0.0584636 0.0556853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602011247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249998759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000047 -0.000031 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1216 918. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000001074 -0.000000082 2 9 -0.000001748 0.000002208 0.000001117 3 9 0.000000918 0.000000645 0.000000499 4 8 -0.000001811 -0.000000086 -0.000000747 5 1 -0.000001024 0.000000484 -0.000000434 6 7 -0.000000307 -0.000000634 0.000000090 7 7 -0.000002035 -0.000000570 -0.000001011 8 7 0.000000322 -0.000000292 0.000000252 9 7 0.000000792 -0.000000665 0.000000110 10 7 0.000003348 -0.000000521 0.000001247 11 6 -0.000002592 0.000000136 -0.000001029 12 6 -0.000004656 -0.000000593 -0.000002863 13 6 -0.000000279 -0.000000766 -0.000001399 14 6 0.000000302 0.000000122 -0.000000622 15 6 -0.000001107 0.000000972 -0.000000315 16 6 -0.000001157 0.000001041 0.000000524 17 6 -0.000001691 0.000000902 -0.000000026 18 6 -0.000000552 0.000002053 0.000001041 19 6 0.000000346 0.000000973 0.000001044 20 6 -0.000001220 0.000000058 -0.000000380 21 6 -0.000000576 -0.000000133 0.000001186 22 6 -0.000000503 0.000001013 -0.000000507 23 6 -0.000000719 0.000000188 0.000000065 24 6 0.000001106 -0.000000509 -0.000000577 25 6 0.000001166 -0.000000745 0.000000617 26 6 0.000001240 -0.000000497 0.000000057 27 6 0.000001828 -0.000000924 0.000000392 28 6 0.000002134 -0.000000098 0.000001148 29 6 0.000002574 -0.000000289 0.000000337 30 6 0.000001839 0.000000001 0.000000770 31 6 0.000003674 -0.000000860 0.000000400 32 1 -0.000001797 -0.000000059 -0.000000688 33 1 -0.000002200 -0.000000323 -0.000001195 34 1 -0.000001542 0.000001141 0.000000211 35 1 -0.000000568 0.000001826 0.000001140 36 1 0.000000556 -0.000000435 -0.000000143 37 1 -0.000000296 -0.000000258 -0.000000415 38 1 0.000000684 -0.000000384 0.000000005 39 1 0.000001788 -0.000000552 0.000000197 40 1 0.000003041 -0.000000431 0.000000970 41 1 0.000001936 -0.000000339 0.000000637 42 1 -0.000000228 -0.000000924 -0.000000609 43 1 -0.000000933 -0.000000804 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004656 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001127 RMS 0.000000275 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.51D-10 DEPred=-1.56D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 2.18D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00099 0.00268 0.00546 0.00620 0.01072 Eigenvalues --- 0.01182 0.01385 0.01538 0.01609 0.01839 Eigenvalues --- 0.01862 0.01904 0.01918 0.02075 0.02118 Eigenvalues --- 0.02123 0.02169 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02239 0.02253 0.02258 0.02270 Eigenvalues --- 0.02283 0.02353 0.02466 0.02493 0.02517 Eigenvalues --- 0.02578 0.03631 0.04311 0.04685 0.05349 Eigenvalues --- 0.05531 0.06265 0.06519 0.06965 0.07642 Eigenvalues --- 0.07925 0.08274 0.09181 0.11935 0.12776 Eigenvalues --- 0.15639 0.15855 0.15950 0.15974 0.15999 Eigenvalues --- 0.16002 0.16008 0.16023 0.16076 0.16123 Eigenvalues --- 0.16245 0.16950 0.19927 0.22032 0.22061 Eigenvalues --- 0.22740 0.23016 0.23272 0.23636 0.23812 Eigenvalues --- 0.23943 0.24050 0.24566 0.24914 0.25054 Eigenvalues --- 0.25083 0.25378 0.25846 0.26056 0.26554 Eigenvalues --- 0.28144 0.28693 0.32798 0.33978 0.34840 Eigenvalues --- 0.34956 0.35469 0.35551 0.35791 0.35824 Eigenvalues --- 0.35874 0.35907 0.35947 0.36080 0.36183 Eigenvalues --- 0.36337 0.36487 0.36760 0.39106 0.40278 Eigenvalues --- 0.41267 0.41499 0.42217 0.42621 0.42961 Eigenvalues --- 0.43987 0.45196 0.45918 0.46187 0.46899 Eigenvalues --- 0.46965 0.47225 0.47284 0.48091 0.49428 Eigenvalues --- 0.50295 0.52282 0.52412 0.52500 0.54205 Eigenvalues --- 0.54577 0.54952 0.55770 0.56370 0.57237 Eigenvalues --- 0.60593 0.66717 1.28935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.97038615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.93621452D-04 Quartic linear search produced a step of -0.18834. Iteration 1 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 -0.00000 0.00000 3.33940 R2 3.17685 0.00000 -0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 -0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 -0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 -0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 -0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 -0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 -0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 -0.00000 0.00000 0.00000 2.94440 R22 2.77971 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63467 -0.00000 -0.00000 0.00000 0.00000 2.63467 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 -0.00000 0.00000 -0.00000 2.03942 R27 2.63204 0.00000 -0.00000 0.00000 0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 -0.00000 0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 -0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03582 R35 2.77383 0.00000 -0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 -0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 -0.00000 0.00000 0.00000 2.64184 R38 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R41 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 -0.00000 0.00000 2.64197 R43 2.69858 -0.00000 -0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 -0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 -0.00000 0.00000 -0.00000 2.04097 R46 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 -0.00000 0.00000 -0.00000 1.55296 A2 1.90533 0.00000 -0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 -0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 -0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 -0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 -0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 -0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 -0.00000 0.00000 0.00000 1.95802 A24 1.91875 -0.00000 -0.00000 0.00000 0.00000 1.91875 A25 1.95625 0.00000 -0.00000 0.00001 0.00001 1.95626 A26 1.85095 0.00000 0.00000 -0.00001 -0.00001 1.85094 A27 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A28 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A29 2.06537 0.00000 -0.00000 0.00000 0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 -0.00000 0.00000 0.00000 2.13855 A32 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07465 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 0.00000 -0.00000 0.00000 2.08912 A35 2.12978 -0.00000 -0.00000 0.00000 -0.00000 2.12978 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A37 2.06033 -0.00000 -0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A39 2.07291 -0.00000 -0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 0.00000 -0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 -0.00000 0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 -0.00000 -0.00000 0.00000 0.00000 2.01300 A46 1.96781 -0.00000 -0.00000 0.00000 -0.00000 1.96781 A47 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 -0.00000 -0.00000 0.00000 0.00000 2.23108 A52 1.99503 0.00000 -0.00000 0.00000 0.00000 1.99504 A53 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 0.00000 -0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 -0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 -0.00000 -0.00000 0.00000 0.00000 2.10399 A59 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 -0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 0.00000 -0.00000 0.00000 0.00000 2.08884 A62 2.10032 0.00000 -0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A66 2.09347 0.00000 -0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 -0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14129 -0.00000 0.00000 -0.00001 -0.00000 3.14129 D1 -0.00509 0.00000 -0.00000 0.00001 0.00001 -0.00508 D2 3.08217 0.00000 -0.00000 0.00000 0.00000 3.08217 D3 0.00099 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D4 3.13583 -0.00000 -0.00000 0.00000 0.00000 3.13583 D5 -2.85001 0.00000 -0.00001 0.00003 0.00002 -2.84998 D6 -0.77127 -0.00000 -0.00001 0.00003 0.00002 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0.83828 0.00000 0.00000 -0.00001 -0.00000 0.83828 D26 0.00793 -0.00000 0.00000 -0.00001 -0.00001 0.00792 D27 -3.08187 0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 -0.00000 -0.00000 0.00000 0.00000 -0.00728 D29 -3.13905 0.00000 -0.00000 0.00000 0.00000 -3.13904 D30 1.21208 -0.00000 -0.00000 0.00000 0.00000 1.21208 D31 -0.88740 0.00000 -0.00000 0.00000 0.00000 -0.88740 D32 -2.94137 -0.00000 -0.00001 0.00001 0.00001 -2.94137 D33 -2.99286 -0.00000 -0.00000 0.00001 0.00000 -2.99286 D34 1.19084 0.00000 -0.00000 0.00001 0.00000 1.19084 D35 -0.86313 -0.00000 -0.00001 0.00002 0.00001 -0.86312 D36 -0.88917 -0.00000 -0.00000 0.00001 0.00000 -0.88917 D37 -2.98866 0.00000 -0.00000 0.00001 0.00000 -2.98865 D38 1.24056 -0.00000 -0.00001 0.00002 0.00001 1.24057 D39 -0.06796 0.00000 -0.00000 0.00001 0.00001 -0.06795 D40 -3.12080 0.00000 -0.00000 0.00001 0.00001 -3.12079 D41 1.95860 -0.00000 -0.00000 0.00002 0.00001 1.95862 D42 -1.09424 -0.00000 -0.00000 0.00001 0.00001 -1.09423 D43 -2.20631 0.00000 -0.00000 0.00002 0.00001 -2.20629 D44 1.02404 0.00000 -0.00000 0.00002 0.00001 1.02405 D45 0.09738 0.00000 0.00001 -0.00003 -0.00002 0.09735 D46 -3.02966 0.00000 0.00001 -0.00002 -0.00001 -3.02967 D47 -1.95867 0.00000 0.00001 -0.00004 -0.00003 -1.95870 D48 1.19748 0.00000 0.00001 -0.00003 -0.00002 1.19746 D49 2.23053 0.00000 0.00001 -0.00004 -0.00003 2.23050 D50 -0.89650 0.00000 0.00001 -0.00003 -0.00002 -0.89652 D51 -3.08459 0.00000 0.00000 0.00000 0.00000 -3.08459 D52 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00787 D53 -0.02890 0.00000 -0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 -0.00001 -0.00000 3.04782 D55 0.04533 -0.00000 -0.00000 0.00000 0.00000 0.04533 D56 3.13696 -0.00000 -0.00000 0.00000 0.00000 3.13696 D57 -3.00886 0.00000 -0.00000 0.00000 -0.00000 -3.00886 D58 0.08278 -0.00000 -0.00000 0.00000 -0.00000 0.08278 D59 3.13686 0.00000 -0.00000 0.00000 0.00000 3.13686 D60 -0.05790 0.00000 0.00000 -0.00000 -0.00000 -0.05790 D61 0.05771 0.00000 -0.00000 0.00001 0.00001 0.05772 D62 -3.13705 0.00000 -0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 -0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09163 -0.00000 -0.00000 0.00000 0.00000 0.09163 D65 0.09430 -0.00000 -0.00000 0.00000 0.00000 0.09430 D66 -2.99603 -0.00000 -0.00000 0.00001 0.00001 -2.99602 D67 -0.04101 0.00000 -0.00000 0.00000 0.00000 -0.04101 D68 3.04672 0.00000 0.00000 -0.00000 -0.00000 3.04672 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09018 0.00000 -0.00001 0.00003 0.00002 0.09020 D72 -3.11021 0.00000 -0.00001 0.00002 0.00002 -3.11019 D73 -3.06576 0.00000 -0.00000 0.00002 0.00001 -3.06574 D74 0.01704 0.00000 -0.00000 0.00001 0.00001 0.01705 D75 0.00333 0.00000 0.00000 0.00000 0.00001 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00001 -0.00000 0.00029 D79 -3.08289 -0.00000 0.00000 -0.00003 -0.00003 -3.08292 D80 0.05962 -0.00000 0.00000 -0.00003 -0.00003 0.05960 D81 0.06969 0.00000 0.00000 -0.00003 -0.00003 0.06967 D82 -3.07098 0.00000 0.00000 -0.00003 -0.00003 -3.07100 D83 -3.13835 0.00000 -0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 -0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D94 -0.00419 -0.00000 -0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D103 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.769013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234574 5.339237 7.762821 2 9 0 -0.205454 7.360574 1.439093 3 9 0 3.014134 10.099885 4.844378 4 8 0 2.772713 5.895571 5.090525 5 1 0 1.828480 5.707009 5.027916 6 7 0 4.863603 6.233831 1.515635 7 7 0 4.814762 8.237704 2.555527 8 7 0 4.708182 7.232069 3.451963 9 7 0 1.910346 7.712382 8.767072 10 7 0 -0.147567 9.180636 15.916505 11 6 0 4.909333 7.586633 1.414630 12 6 0 4.727090 6.049521 2.812848 13 6 0 4.453296 7.510480 4.840378 14 6 0 2.961371 7.288536 5.176006 15 6 0 2.067534 8.055115 4.155652 16 6 0 1.279242 7.344895 3.251223 17 6 0 0.549890 8.053027 2.313684 18 6 0 0.528509 9.445520 2.292568 19 6 0 1.344416 10.141772 3.162692 20 6 0 2.109342 9.440826 4.048474 21 6 0 2.608495 7.816481 6.502837 22 6 0 2.242793 7.100829 7.623241 23 6 0 1.787141 5.499170 9.375389 24 6 0 1.659707 6.842563 9.748990 25 6 0 1.274802 7.322420 11.081715 26 6 0 1.073971 6.440067 12.146221 27 6 0 0.708021 6.913926 13.392081 28 6 0 0.538655 8.287179 13.587755 29 6 0 0.739269 9.178516 12.529513 30 6 0 1.104640 8.694558 11.288344 31 6 0 0.160005 8.780476 14.873265 32 1 0 5.021894 8.105127 0.477106 33 1 0 4.642294 5.110041 3.330403 34 1 0 1.262767 6.266320 3.217946 35 1 0 -0.169767 9.935183 1.620930 36 1 0 2.621506 8.890260 6.623836 37 1 0 1.628305 4.625701 9.985646 38 1 0 1.205790 5.376102 12.013682 39 1 0 0.554326 6.228962 14.212641 40 1 0 0.607537 10.239066 12.685567 41 1 0 1.261433 9.373149 10.463319 42 1 0 4.733579 8.540416 5.025232 43 1 0 5.044041 6.844274 5.465752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073123 0.000000 3 F 5.638155 5.428217 0.000000 4 O 2.782133 4.934436 4.218427 0.000000 5 H 2.789242 4.444189 4.553770 0.964909 0.000000 6 N 6.836624 5.193336 5.426549 4.155247 4.671791 7 N 6.494182 5.217120 3.456706 4.010208 4.629795 8 N 5.318368 5.311495 3.610123 2.866558 3.619685 9 N 2.597203 7.635421 4.722928 4.190641 4.243762 10 N 9.322741 14.591485 11.551336 11.684242 11.598802 11 C 7.246009 5.119838 4.655253 4.575701 5.106904 12 C 5.587429 5.285456 4.844252 3.005179 3.664120 13 C 4.263531 5.770196 2.962469 2.344113 3.190194 14 C 3.319580 4.898825 2.831332 1.408279 1.951051 15 C 4.518359 3.609508 2.356158 2.456603 2.516266 16 C 5.028900 2.342729 3.624633 2.777414 2.478098 17 C 6.316320 1.347199 4.082467 4.160096 3.808628 18 C 7.049531 2.369414 3.621914 5.046499 4.811291 19 C 6.709539 3.620491 2.370186 4.877171 4.835339 20 C 5.534898 4.061354 1.373488 3.754300 3.870347 21 C 2.804303 5.810995 2.851134 2.389872 2.689552 22 C 1.767133 6.656204 4.160695 2.854489 2.974912 23 C 1.681116 8.391666 6.572834 4.414583 4.352635 24 C 2.556429 8.532382 6.041509 4.882302 4.858653 25 C 3.983621 9.755653 7.045847 6.338295 6.290039 26 C 4.666157 10.822516 8.394963 7.277709 7.195618 27 C 6.041406 11.996160 9.409130 8.614861 8.524749 28 C 6.745099 12.206649 9.266097 9.105697 9.032817 29 C 6.300584 11.278068 8.067542 8.381596 8.337368 30 C 4.996423 10.025149 6.866281 7.002125 6.974407 31 C 8.167275 13.513943 10.510255 10.528576 10.448010 32 H 8.276530 5.367024 5.204154 5.587897 6.054646 33 H 5.049354 5.669445 5.462743 2.685223 3.339980 34 H 4.739175 2.552916 4.517608 2.433915 1.977082 35 H 8.039054 2.581269 4.533759 6.083974 5.786018 36 H 3.749235 6.100262 2.187195 3.367798 3.648142 37 H 2.411980 9.158917 7.636743 5.185022 5.078227 38 H 4.373737 10.851344 8.774004 7.117246 7.021265 39 H 6.724212 12.846063 10.430678 9.393902 9.287361 40 H 7.133653 11.637433 8.203373 9.013245 8.981640 41 H 4.950974 9.361564 5.930650 6.576050 6.580709 42 H 4.897649 6.216629 2.328335 3.293094 4.058054 43 H 3.928711 6.636094 3.886596 2.489933 3.438736 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351392 0.000000 9 N 7.968135 6.877128 6.025692 0.000000 10 N 15.529988 14.283892 13.518136 7.583216 0.000000 11 C 1.357338 1.316997 2.077716 7.941545 15.440772 12 C 1.317334 2.205005 1.344338 6.793521 14.327315 13 C 3.584983 2.424884 1.438811 4.682551 12.109415 14 C 4.257840 3.347071 2.454966 3.765642 11.340364 15 C 4.254969 3.184494 2.854051 4.626810 12.020446 16 C 4.134534 3.712277 3.436664 5.563985 12.876921 17 C 4.749155 4.275713 4.388741 6.604021 13.667285 18 C 5.450835 4.460933 4.869624 6.843424 13.643273 19 C 5.510851 4.004676 4.457015 6.134435 12.876705 20 C 4.928087 3.315974 3.462428 5.029144 12.083522 21 C 5.697585 4.541619 3.749407 2.371710 9.903228 22 C 6.702475 5.795622 4.847156 1.338980 8.877930 23 C 8.472313 7.948370 6.828059 2.298595 7.751289 24 C 8.855712 7.977888 7.006958 1.335503 6.838937 25 C 10.274941 9.277119 8.367160 2.431781 5.371340 26 C 11.287746 10.450188 9.456472 3.706340 4.818497 27 C 12.600848 11.663988 10.719536 4.844980 3.498959 28 C 12.986820 11.832058 11.010563 5.044890 2.586936 29 C 12.123811 10.815506 10.096674 4.204394 3.501171 30 C 10.755967 9.499253 8.748329 2.823233 4.819146 31 C 14.388729 13.179076 12.390707 6.441282 1.158912 32 H 2.146007 2.092920 3.116155 8.863381 16.317325 33 H 2.145989 3.226834 2.126528 6.617635 14.068492 34 H 3.983081 4.116044 3.585850 5.770897 13.104796 35 H 6.248672 5.347937 5.869745 7.767565 14.315491 36 H 6.178780 4.667691 4.143017 2.546882 9.700813 37 H 9.208384 8.854759 7.679050 3.330476 7.686106 38 H 11.150080 10.519988 9.434743 4.061413 5.615878 39 H 13.408350 12.572775 11.578123 5.804614 3.479681 40 H 12.606482 11.150063 10.541193 4.841079 3.482731 41 H 10.143569 8.743487 8.100828 2.460993 5.635563 42 H 4.201727 2.489512 2.046361 4.760005 11.952208 43 H 4.001078 3.234753 2.078107 4.633828 11.900824 11 12 13 14 15 11 C 0.000000 12 C 2.085891 0.000000 13 C 3.456808 2.514009 0.000000 14 C 4.246335 3.199599 1.545233 0.000000 15 C 3.975990 3.591485 2.541130 1.558111 0.000000 16 C 4.075423 3.709153 3.553513 2.556858 1.394205 17 C 4.475552 4.659635 4.681359 3.820022 2.386648 18 C 4.839199 5.425088 5.063563 4.345758 2.787993 19 C 4.721556 5.320845 4.404937 3.848238 2.421365 20 C 4.267916 4.458735 3.138068 2.574808 1.390479 21 C 5.588965 4.607234 2.502138 1.470962 2.420509 22 C 6.774458 5.515147 3.577493 2.557449 3.600771 23 C 8.802231 7.212013 5.632058 4.713329 5.818689 24 C 8.976372 7.625471 5.687241 4.775500 5.737773 25 C 10.331125 9.050564 7.006602 6.141911 7.009680 26 C 11.453892 10.030436 8.120404 7.270906 8.212475 27 C 12.710739 11.349902 9.354923 8.527709 9.405436 28 C 12.952936 11.774919 9.614795 8.810470 9.558028 29 C 11.977651 10.959329 8.700524 7.910994 8.552653 30 C 10.639239 9.589181 7.361508 6.541027 7.225742 31 C 14.321879 13.182186 10.986540 10.203449 10.910181 32 H 1.077245 3.125399 4.440164 5.195405 4.718310 33 H 3.142452 1.075954 2.842156 3.313245 3.997986 34 H 4.276987 3.494658 3.789419 2.786427 2.174104 35 H 5.599598 6.363823 6.133249 5.426539 3.868460 36 H 5.836901 5.198740 2.905162 2.185690 2.663885 37 H 9.643370 7.942214 6.540360 5.656889 6.778100 38 H 11.443014 9.874633 8.158317 7.313910 8.346757 39 H 13.586700 12.140816 10.231498 9.411554 10.332844 40 H 12.352119 11.488845 9.153252 8.404741 8.925284 41 H 9.918547 9.032551 6.728669 5.932207 6.494127 42 H 3.738588 3.331552 1.083281 2.175008 2.845960 43 H 4.120780 2.787470 1.088072 2.149148 3.470172 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364202 0.000000 21 C 3.544334 4.673629 4.970561 4.261625 2.985222 22 C 4.483585 5.653670 6.070619 5.472743 4.274618 23 C 6.416391 7.610562 8.205132 7.768357 6.634493 24 C 6.528251 7.614505 7.978297 7.373161 6.280846 25 C 7.830525 8.828230 9.072685 8.406219 7.392604 26 C 8.943256 9.977729 10.316237 9.720059 8.697704 27 C 10.166073 11.137928 11.385973 10.745436 9.780181 28 C 10.405781 11.276508 11.354432 10.619356 9.736316 29 C 9.473141 10.279384 10.242595 9.435645 8.594995 30 C 8.151527 9.014645 9.045433 8.257006 7.347249 31 C 11.763734 12.586670 12.603651 11.848775 11.018715 32 H 4.720289 4.834724 5.028227 4.988401 4.798095 33 H 4.038683 5.142242 6.066029 6.018509 5.068251 34 H 1.079213 2.125606 3.391573 3.876706 3.388798 35 H 3.386307 2.130804 1.085568 2.170820 3.366259 36 H 3.945167 4.854890 4.842400 3.895736 2.682895 37 H 7.271060 8.471631 9.144597 8.778402 7.659429 38 H 8.981215 10.083952 10.560252 10.053400 8.987933 39 H 11.041897 12.037957 12.346459 11.748859 10.772393 40 H 9.891120 10.599908 10.423550 9.551838 8.802953 41 H 7.491893 8.286469 8.203877 7.341446 6.470995 42 H 4.063106 5.009321 5.096007 4.185670 2.941329 43 H 4.396416 5.620855 6.101279 5.464870 4.166919 21 22 23 24 25 21 C 0.000000 22 C 1.378840 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598215 2.549172 1.467846 0.000000 26 C 6.008083 4.718061 3.011877 2.500361 1.397158 27 C 7.203339 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315611 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786252 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497480 7.732998 9.820086 9.943148 11.274354 33 H 4.639557 5.305591 6.696654 7.286680 8.735986 34 H 3.873563 4.589496 6.227166 6.568421 7.934378 35 H 6.003387 7.062700 9.145455 8.886879 9.920673 36 H 1.080653 2.084297 4.445976 3.858070 4.913697 37 H 4.824086 3.476322 1.077307 2.229679 2.932340 38 H 6.188088 4.829703 2.704385 2.735942 2.159046 39 H 8.135164 6.857935 5.044941 4.639241 3.393734 40 H 6.935337 6.176548 5.900453 4.611592 3.394762 41 H 4.463542 3.767300 4.058038 2.659465 2.141981 42 H 2.687635 3.876348 6.070794 5.886024 7.080087 43 H 2.820038 3.545077 5.263266 5.458923 6.780474 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708285 32 H 12.430880 13.668396 13.857190 12.835636 11.514130 33 H 9.603153 10.953076 11.495535 10.789333 9.417674 34 H 8.931961 10.209807 10.589672 9.770374 8.429275 35 H 11.159949 12.184355 12.100524 10.972514 9.829657 36 H 6.236589 7.305920 7.293706 6.205073 4.908851 37 H 2.875290 4.205555 5.250614 5.290535 4.304281 38 H 1.080262 2.124303 3.375966 3.865498 3.398308 39 H 2.141189 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151406 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277238 9.426280 9.538255 8.525017 7.240133 43 H 7.781613 9.035077 9.399330 8.595142 7.269457 31 32 33 34 35 31 C 0.000000 32 H 15.209979 0.000000 33 H 12.915133 4.154027 0.000000 34 H 11.974286 5.002444 3.573630 0.000000 35 H 13.306633 5.622347 7.025684 4.250078 0.000000 36 H 8.609537 6.645343 5.405584 4.509026 5.823413 37 H 6.580796 10.678726 7.321952 6.973308 10.069366 38 H 4.567346 12.454028 9.342359 8.840854 11.431827 39 H 2.664984 14.565167 11.678466 11.017559 13.145781 40 H 2.667169 13.156244 11.406369 10.288240 11.096069 41 H 4.583888 10.745855 8.971221 7.883389 8.975080 42 H 10.860891 4.577997 3.827303 4.525962 6.130046 43 H 10.775156 5.145564 2.780051 4.436744 7.177755 36 37 38 39 40 36 H 0.000000 37 H 5.520387 0.000000 38 H 6.588171 2.203304 0.000000 39 H 8.303355 4.646650 2.446875 0.000000 40 H 6.528395 6.312004 4.945478 4.291354 0.000000 41 H 4.101782 4.785501 4.287552 4.944019 2.473010 42 H 2.671849 7.040840 8.443731 10.354586 8.865121 43 H 3.375780 6.084305 7.730659 9.851102 9.128686 41 42 43 41 H 0.000000 42 H 6.505539 0.000000 43 H 6.758624 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354685 0.0584638 0.0556854 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4613922102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4261909496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000044 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2045 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3169 985. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000863 -0.000000841 -0.000000217 2 9 -0.000001737 0.000002135 0.000000950 3 9 0.000000908 0.000000491 0.000000484 4 8 -0.000001574 -0.000000296 -0.000000604 5 1 -0.000001041 0.000000588 -0.000000104 6 7 -0.000003156 -0.000000322 -0.000000472 7 7 -0.000000362 -0.000000672 -0.000001138 8 7 -0.000002164 -0.000000641 -0.000000410 9 7 0.000000801 -0.000000677 -0.000000014 10 7 0.000003529 -0.000000541 0.000001226 11 6 -0.000001703 0.000000628 -0.000001223 12 6 -0.000000945 -0.000000890 -0.000001599 13 6 -0.000000935 -0.000001010 -0.000001077 14 6 -0.000000507 0.000000583 -0.000000316 15 6 -0.000000748 0.000000680 -0.000000024 16 6 -0.000001123 0.000001187 0.000000101 17 6 -0.000001702 0.000001270 0.000000173 18 6 -0.000000623 0.000001685 0.000001113 19 6 0.000000308 0.000001068 0.000000928 20 6 -0.000001174 0.000000186 -0.000000235 21 6 -0.000000296 -0.000000482 0.000000405 22 6 0.000000073 0.000000842 -0.000000091 23 6 -0.000000003 0.000000054 -0.000000226 24 6 0.000000561 -0.000000448 -0.000000039 25 6 0.000001144 -0.000000600 0.000000455 26 6 0.000001329 -0.000000528 -0.000000105 27 6 0.000001784 -0.000000674 0.000000500 28 6 0.000002367 -0.000000358 0.000000891 29 6 0.000002561 -0.000000212 0.000000533 30 6 0.000001850 -0.000000252 0.000000621 31 6 0.000003292 -0.000000750 0.000000569 32 1 -0.000001896 -0.000000056 -0.000000827 33 1 -0.000002204 -0.000000338 -0.000001154 34 1 -0.000001676 0.000001124 0.000000259 35 1 -0.000000624 0.000001863 0.000001102 36 1 0.000000359 -0.000000233 -0.000000088 37 1 -0.000000279 -0.000000256 -0.000000403 38 1 0.000000696 -0.000000414 -0.000000016 39 1 0.000001789 -0.000000590 0.000000226 40 1 0.000003039 -0.000000414 0.000000970 41 1 0.000001926 -0.000000277 0.000000635 42 1 -0.000000231 -0.000000807 -0.000000688 43 1 -0.000000748 -0.000000809 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000161 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= 2.18D-11 DEPred=-5.77D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 1.16D-04 DXMaxT set to 1.72D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00338 0.00554 0.00620 0.01034 Eigenvalues --- 0.01180 0.01368 0.01518 0.01610 0.01839 Eigenvalues --- 0.01862 0.01889 0.01916 0.02072 0.02118 Eigenvalues --- 0.02121 0.02143 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02238 0.02253 0.02255 0.02259 Eigenvalues --- 0.02282 0.02352 0.02468 0.02495 0.02513 Eigenvalues --- 0.02582 0.03614 0.04255 0.04849 0.05348 Eigenvalues --- 0.05541 0.06224 0.06546 0.06959 0.07552 Eigenvalues --- 0.07892 0.08274 0.09176 0.11954 0.12783 Eigenvalues --- 0.15678 0.15850 0.15953 0.15971 0.15994 Eigenvalues --- 0.16003 0.16006 0.16017 0.16082 0.16120 Eigenvalues --- 0.16192 0.16973 0.19987 0.21974 0.22047 Eigenvalues --- 0.22775 0.23031 0.23322 0.23648 0.23820 Eigenvalues --- 0.23933 0.24084 0.24556 0.24901 0.25047 Eigenvalues --- 0.25072 0.25374 0.25845 0.26100 0.26649 Eigenvalues --- 0.28121 0.28758 0.32826 0.34140 0.34892 Eigenvalues --- 0.35122 0.35476 0.35597 0.35794 0.35825 Eigenvalues --- 0.35875 0.35922 0.35948 0.36093 0.36162 Eigenvalues --- 0.36336 0.36523 0.36796 0.38892 0.40379 Eigenvalues --- 0.41241 0.41438 0.41999 0.42320 0.42959 Eigenvalues --- 0.43871 0.45161 0.45759 0.46185 0.46779 Eigenvalues --- 0.46912 0.47236 0.47287 0.48109 0.49376 Eigenvalues --- 0.50320 0.52254 0.52427 0.52492 0.54173 Eigenvalues --- 0.54686 0.54916 0.55418 0.56177 0.57145 Eigenvalues --- 0.60884 0.66698 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.69790911D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.81486601D-04 Quartic linear search produced a step of -0.66962. Iteration 1 RMS(Cart)= 0.00016006 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 -0.00000 0.00001 0.00001 3.33940 R2 3.17685 -0.00000 -0.00000 0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 -0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 -0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 -0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 -0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00001 2.92007 R19 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04711 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 -0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 -0.00000 0.00000 0.00000 2.77972 R23 2.63467 -0.00000 -0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 0.00000 -0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 -0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03582 R35 2.77383 0.00000 -0.00000 0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 -0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 0.00000 -0.00000 0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 -0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 -0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 -0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 -0.00000 0.00000 1.93140 A16 1.87843 -0.00000 -0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 -0.00000 -0.00000 -0.00000 -0.00001 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 -0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 -0.00000 -0.00000 -0.00000 -0.00000 1.95802 A24 1.91875 -0.00000 -0.00000 -0.00001 -0.00001 1.91874 A25 1.95626 0.00000 -0.00000 -0.00001 -0.00001 1.95625 A26 1.85094 0.00000 0.00001 0.00002 0.00003 1.85097 A27 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 -0.00000 0.00000 0.00000 2.06538 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 -0.00000 -0.00001 -0.00001 2.13855 A32 2.07465 0.00000 0.00000 0.00001 0.00001 2.07466 A33 2.06307 0.00000 -0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 -0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 0.00000 2.12978 A36 2.07758 0.00000 -0.00000 -0.00000 -0.00000 2.07758 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A39 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 -0.00000 0.00000 0.00000 2.04131 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 -0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 -0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 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0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 0.00000 -0.00000 0.00000 -0.00000 2.09347 A67 2.08828 -0.00000 -0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 -0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 -0.00000 -0.00000 0.00000 0.00000 2.09993 A73 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 A74 3.14129 -0.00000 0.00000 -0.00001 -0.00000 3.14128 D1 -0.00508 -0.00000 -0.00001 0.00000 -0.00000 -0.00509 D2 3.08217 -0.00000 -0.00000 -0.00000 -0.00000 3.08217 D3 0.00098 0.00000 0.00000 -0.00001 -0.00000 0.00098 D4 3.13583 0.00000 -0.00000 -0.00002 -0.00002 3.13581 D5 -2.84998 0.00000 -0.00001 -0.00003 -0.00005 -2.85003 D6 -0.77125 -0.00000 -0.00002 -0.00004 -0.00006 -0.77131 D7 1.30461 -0.00000 -0.00001 -0.00002 -0.00003 1.30459 D8 0.00348 -0.00000 -0.00001 0.00001 0.00000 0.00348 D9 3.13740 -0.00000 -0.00000 0.00000 -0.00000 3.13740 D10 -0.01180 0.00000 0.00002 -0.00002 0.00000 -0.01180 D11 3.13275 -0.00000 -0.00000 0.00000 0.00000 3.13275 D12 -0.01312 0.00000 0.00001 -0.00001 0.00000 -0.01312 D13 -3.03777 0.00000 0.00000 -0.00001 -0.00000 -3.03777 D14 0.00596 -0.00000 -0.00000 -0.00000 -0.00000 0.00596 D15 -3.12810 -0.00000 -0.00001 0.00001 -0.00000 -3.12810 D16 0.01650 -0.00000 -0.00002 0.00002 -0.00000 0.01650 D17 -3.12789 -0.00000 -0.00000 0.00000 -0.00000 -3.12789 D18 3.02831 -0.00000 -0.00001 0.00001 0.00000 3.02831 D19 -0.11608 0.00000 0.00001 -0.00000 0.00000 -0.11608 D20 1.75464 0.00000 0.00001 0.00001 0.00002 1.75467 D21 -0.35310 0.00000 0.00001 0.00002 0.00003 -0.35307 D22 -2.44540 0.00000 0.00001 0.00001 0.00003 -2.44537 D23 -1.24486 -0.00000 -0.00000 0.00001 0.00001 -1.24485 D24 2.93058 -0.00000 0.00000 0.00002 0.00002 2.93061 D25 0.83828 0.00000 0.00000 0.00002 0.00002 0.83830 D26 0.00792 0.00000 0.00000 0.00000 0.00001 0.00792 D27 -3.08187 0.00000 0.00000 0.00001 0.00001 -3.08186 D28 -0.00728 0.00000 -0.00000 -0.00001 -0.00001 -0.00729 D29 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 D30 1.21208 0.00000 -0.00000 -0.00002 -0.00002 1.21206 D31 -0.88740 0.00000 -0.00000 -0.00001 -0.00001 -0.88741 D32 -2.94137 -0.00000 -0.00000 -0.00003 -0.00003 -2.94140 D33 -2.99286 0.00000 -0.00000 -0.00002 -0.00003 -2.99289 D34 1.19084 0.00000 -0.00000 -0.00002 -0.00002 1.19082 D35 -0.86312 -0.00000 -0.00001 -0.00003 -0.00004 -0.86316 D36 -0.88917 -0.00000 -0.00000 -0.00002 -0.00003 -0.88920 D37 -2.98865 -0.00000 -0.00000 -0.00002 -0.00002 -2.98867 D38 1.24057 -0.00000 -0.00001 -0.00003 -0.00004 1.24053 D39 -0.06795 0.00000 -0.00001 -0.00002 -0.00003 -0.06798 D40 -3.12079 0.00000 -0.00001 -0.00001 -0.00002 -3.12080 D41 1.95862 -0.00000 -0.00001 -0.00003 -0.00004 1.95858 D42 -1.09423 -0.00000 -0.00001 -0.00002 -0.00003 -1.09425 D43 -2.20629 0.00000 -0.00001 -0.00003 -0.00004 -2.20633 D44 1.02405 0.00000 -0.00001 -0.00002 -0.00003 1.02402 D45 0.09735 0.00000 0.00001 0.00005 0.00007 0.09742 D46 -3.02967 -0.00000 0.00001 0.00004 0.00005 -3.02963 D47 -1.95870 0.00000 0.00002 0.00006 0.00008 -1.95862 D48 1.19746 0.00000 0.00001 0.00005 0.00006 1.19752 D49 2.23050 0.00000 0.00002 0.00006 0.00008 2.23058 D50 -0.89652 0.00000 0.00001 0.00005 0.00006 -0.89646 D51 -3.08459 0.00000 -0.00000 0.00001 0.00001 -3.08458 D52 -0.00787 0.00000 0.00000 0.00002 0.00002 -0.00785 D53 -0.02890 0.00000 -0.00000 0.00000 -0.00000 -0.02890 D54 3.04782 0.00000 0.00000 0.00000 0.00001 3.04783 D55 0.04533 0.00000 -0.00000 -0.00002 -0.00002 0.04531 D56 3.13696 -0.00000 -0.00000 -0.00002 -0.00002 3.13694 D57 -3.00886 0.00000 0.00000 -0.00001 -0.00001 -3.00887 D58 0.08278 -0.00000 0.00000 -0.00001 -0.00001 0.08277 D59 3.13686 0.00000 -0.00000 0.00000 0.00000 3.13687 D60 -0.05790 0.00000 0.00000 0.00001 0.00001 -0.05789 D61 0.05772 0.00000 -0.00000 0.00000 -0.00000 0.05772 D62 -3.13704 0.00000 -0.00000 0.00001 0.00001 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00001 -0.00001 -3.10124 D64 0.09163 -0.00000 -0.00000 -0.00002 -0.00002 0.09161 D65 0.09430 -0.00000 -0.00000 -0.00001 -0.00001 0.09429 D66 -2.99602 -0.00000 -0.00000 -0.00002 -0.00003 -2.99605 D67 -0.04101 -0.00000 -0.00000 0.00000 0.00000 -0.04101 D68 3.04672 0.00000 0.00000 0.00001 0.00002 3.04674 D69 3.04319 -0.00000 0.00000 0.00000 0.00001 3.04319 D70 -0.04702 0.00000 0.00000 0.00001 0.00001 -0.04701 D71 0.09020 -0.00000 -0.00001 -0.00002 -0.00004 0.09017 D72 -3.11019 -0.00000 -0.00001 -0.00003 -0.00004 -3.11023 D73 -3.06574 0.00000 -0.00001 -0.00001 -0.00002 -3.06576 D74 0.01705 -0.00000 -0.00001 -0.00001 -0.00002 0.01703 D75 0.00333 -0.00000 -0.00000 0.00001 0.00001 0.00334 D76 3.13451 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00002 0.00002 -3.13086 D78 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D79 -3.08292 0.00000 0.00002 0.00016 0.00018 -3.08274 D80 0.05960 0.00000 0.00002 0.00016 0.00018 0.05977 D81 0.06967 0.00000 0.00002 0.00017 0.00019 0.06986 D82 -3.07100 0.00000 0.00002 0.00017 0.00019 -3.07082 D83 -3.13835 -0.00000 -0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00001 0.00001 0.00826 D85 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00002 0.00002 -3.13425 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 -0.00000 -0.00001 -0.00002 3.13590 D94 -0.00419 -0.00000 -0.00000 -0.00001 -0.00001 -0.00420 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 -0.00000 -0.00000 -0.00001 3.13912 D98 -0.00201 0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D103 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14038 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000903 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-1.887116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234503 5.339245 7.762815 2 9 0 -0.205310 7.360672 1.438885 3 9 0 3.014084 10.099912 4.844417 4 8 0 2.772571 5.895595 5.090508 5 1 0 1.828333 5.707060 5.027907 6 7 0 4.863607 6.233751 1.515710 7 7 0 4.814808 8.237636 2.555580 8 7 0 4.708144 7.232014 3.452022 9 7 0 1.910288 7.712388 8.767081 10 7 0 -0.147456 9.180592 15.916573 11 6 0 4.909400 7.586551 1.414694 12 6 0 4.727029 6.049459 2.812918 13 6 0 4.453214 7.510453 4.840423 14 6 0 2.961268 7.288555 5.176000 15 6 0 2.067503 8.055160 4.155603 16 6 0 1.279264 7.344959 3.251115 17 6 0 0.549987 8.053108 2.313531 18 6 0 0.528641 9.445601 2.292412 19 6 0 1.344497 10.141833 3.162600 20 6 0 2.109342 9.440870 4.048439 21 6 0 2.608381 7.816497 6.502830 22 6 0 2.242709 7.100840 7.623239 23 6 0 1.787112 5.499173 9.375396 24 6 0 1.659684 6.842565 9.749003 25 6 0 1.274808 7.322412 11.081740 26 6 0 1.074227 6.440070 12.146302 27 6 0 0.708303 6.913920 13.392173 28 6 0 0.538715 8.287152 13.587802 29 6 0 0.739081 9.178478 12.529503 30 6 0 1.104428 8.694529 11.288324 31 6 0 0.160094 8.780440 14.873324 32 1 0 5.022026 8.105030 0.477170 33 1 0 4.642171 5.109987 3.330478 34 1 0 1.262776 6.266385 3.217839 35 1 0 -0.169564 9.935281 1.620713 36 1 0 2.621374 8.890276 6.623828 37 1 0 1.628279 4.625706 9.985655 38 1 0 1.206235 5.376123 12.013800 39 1 0 0.554803 6.228966 14.212778 40 1 0 0.607177 10.239012 12.685522 41 1 0 1.261031 9.373111 10.463255 42 1 0 4.733511 8.540388 5.025267 43 1 0 5.043921 6.844248 5.465832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073255 0.000000 3 F 5.638150 5.428220 0.000000 4 O 2.782134 4.934427 4.218432 0.000000 5 H 2.789262 4.444234 4.553770 0.964910 0.000000 6 N 6.836567 5.193243 5.426622 4.155233 4.671812 7 N 6.494147 5.217055 3.456798 4.010206 4.629822 8 N 5.318309 5.311431 3.610186 2.866547 3.619698 9 N 2.597205 7.635569 4.722915 4.190640 4.243758 10 N 9.322738 14.591740 11.551325 11.684240 11.598802 11 C 7.245971 5.119753 4.655342 4.575694 5.106933 12 C 5.587358 5.285378 4.844310 3.005161 3.664131 13 C 4.263473 5.770159 2.962500 2.344114 3.190200 14 C 3.319580 4.898820 2.831336 1.408280 1.951051 15 C 4.518413 3.609508 2.356160 2.456601 2.516285 16 C 5.028996 2.342730 3.624635 2.777406 2.478140 17 C 6.316434 1.347199 4.082470 4.160089 3.808667 18 C 7.049640 2.369413 3.621916 5.046495 4.811322 19 C 6.709615 3.620490 2.370187 4.877167 4.835357 20 C 5.534942 4.061355 1.373490 3.754299 3.870357 21 C 2.804305 5.811039 2.851124 2.389871 2.689535 22 C 1.767135 6.656316 4.160685 2.854487 2.974908 23 C 1.681116 8.391848 6.572824 4.414583 4.352651 24 C 2.556429 8.532567 6.041495 4.882300 4.858658 25 C 3.983620 9.755863 7.045834 6.338294 6.290043 26 C 4.666156 10.822823 8.394939 7.277710 7.195660 27 C 6.041404 11.996473 9.409108 8.614862 8.524783 28 C 6.745097 12.206888 9.266085 9.105695 9.032818 29 C 6.300581 11.278213 8.067541 8.381591 8.337335 30 C 4.996420 10.025269 6.866281 7.002119 6.974370 31 C 8.167272 13.514192 10.510244 10.528574 10.448010 32 H 8.276501 5.366936 5.204251 5.587892 6.054679 33 H 5.049261 5.669372 5.462786 2.685198 3.339977 34 H 4.739267 2.552923 4.517606 2.433897 1.977131 35 H 8.039185 2.581269 4.533761 6.083971 5.786054 36 H 3.749237 6.100283 2.187176 3.367796 3.648115 37 H 2.411984 9.159114 7.636734 5.185026 5.078249 38 H 4.373736 10.851714 8.773969 7.117249 7.021340 39 H 6.724211 12.846434 10.430650 9.393905 9.287417 40 H 7.133649 11.637518 8.203382 9.013238 8.981586 41 H 4.950970 9.361587 5.930664 6.576039 6.580636 42 H 4.897604 6.216575 2.328357 3.293094 4.058055 43 H 3.928613 6.636070 3.886610 2.489949 3.438748 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351392 0.000000 9 N 7.968115 6.877127 6.025663 0.000000 10 N 15.529955 14.283885 13.518093 7.583216 0.000000 11 C 1.357338 1.316997 2.077716 7.941543 15.440766 12 C 1.317333 2.205005 1.344339 6.793484 14.327260 13 C 3.584984 2.424882 1.438810 4.682510 12.109361 14 C 4.257843 3.347083 2.454969 3.765642 11.340365 15 C 4.254969 3.184502 2.854046 4.626871 12.020526 16 C 4.134481 3.712239 3.436617 5.564088 12.877068 17 C 4.749094 4.275668 4.388693 6.604152 13.667495 18 C 5.450796 4.460904 4.869590 6.843560 13.643500 19 C 5.510852 4.004684 4.457009 6.134536 12.876868 20 C 4.928114 3.316014 3.462446 5.029201 12.083604 21 C 5.697588 4.541637 3.749408 2.371709 9.903229 22 C 6.702452 5.795616 4.847125 1.338981 8.877930 23 C 8.472254 7.948333 6.827995 2.298595 7.751284 24 C 8.855670 7.977867 7.006907 1.335502 6.838936 25 C 10.274901 9.277103 8.367112 2.431781 5.371339 26 C 11.287669 10.450126 9.456375 3.706335 4.818497 27 C 12.600777 11.663934 10.719446 4.844976 3.498959 28 C 12.986784 11.832047 11.010518 5.044890 2.586936 29 C 12.123810 10.815539 10.096675 4.204398 3.501171 30 C 10.755968 9.499289 8.748334 2.823239 4.819145 31 C 14.388694 13.179067 12.390663 6.441282 1.158912 32 H 2.146007 2.092919 3.116155 8.863391 16.317339 33 H 2.145988 3.226834 2.126528 6.617578 14.068409 34 H 3.983001 4.115988 3.585784 5.770987 13.104930 35 H 6.248613 5.347891 5.869700 7.767729 14.315783 36 H 6.178803 4.667733 4.143042 2.546880 9.700815 37 H 9.208319 8.854718 7.678983 3.330474 7.686092 38 H 11.149968 10.519884 9.434603 4.061404 5.615879 39 H 13.408257 12.572695 11.578006 5.804609 3.479681 40 H 12.606507 11.150130 10.541228 4.841085 3.482731 41 H 10.143604 8.743567 8.100881 2.461004 5.635564 42 H 4.201724 2.489502 2.046359 4.759973 11.952165 43 H 4.001085 3.234747 2.078110 4.633743 11.900710 11 12 13 14 15 11 C 0.000000 12 C 2.085891 0.000000 13 C 3.456806 2.514012 0.000000 14 C 4.246344 3.199598 1.545236 0.000000 15 C 3.975997 3.591479 2.541121 1.558110 0.000000 16 C 4.075377 3.709100 3.553483 2.556853 1.394204 17 C 4.475496 4.659579 4.681328 3.820019 2.386648 18 C 4.839164 5.425051 5.063539 4.345756 2.787993 19 C 4.721565 5.320839 4.404925 3.848236 2.421363 20 C 4.267955 4.458752 3.138070 2.574808 1.390478 21 C 5.588980 4.607228 2.502133 1.470963 2.420534 22 C 6.774450 5.515110 3.577454 2.557448 3.600822 23 C 8.802192 7.211937 5.631991 4.713327 5.818756 24 C 8.976350 7.625411 5.687182 4.775498 5.737841 25 C 10.331108 9.050506 7.006544 6.141910 7.009754 26 C 11.453836 10.030334 8.120292 7.270898 8.212574 27 C 12.710691 11.349806 9.354820 8.527703 9.405535 28 C 12.952926 11.774862 9.614739 8.810470 9.558106 29 C 11.977678 10.959312 8.700520 7.911001 8.552704 30 C 10.639267 9.589168 7.361510 6.541034 7.225788 31 C 14.321871 13.182130 10.986485 10.203450 10.910260 32 H 1.077245 3.125399 4.440162 5.195417 4.718322 33 H 3.142452 1.075953 2.842161 3.313238 3.997973 34 H 4.276919 3.494577 3.789377 2.786414 2.174099 35 H 5.599541 6.363772 6.133220 5.426539 3.868461 36 H 5.836937 5.198755 2.905182 2.185691 2.663893 37 H 9.643326 7.942133 6.540294 5.656891 6.778169 38 H 11.442921 9.874492 8.158160 7.313894 8.346872 39 H 13.586629 12.140696 10.231366 9.411544 10.332957 40 H 12.352175 11.488858 9.153285 8.404753 8.925317 41 H 9.918611 9.032578 6.728727 5.932221 6.494141 42 H 3.738579 3.331554 1.083281 2.175006 2.845937 43 H 4.120779 2.787483 1.088072 2.149153 3.470169 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799035 2.390593 1.381154 0.000000 20 C 2.391150 2.714291 2.362682 1.364202 0.000000 21 C 3.544369 4.673671 4.970605 4.261658 2.985241 22 C 4.483668 5.653771 6.070720 5.472816 4.274660 23 C 6.416513 7.610716 8.205285 7.768463 6.634552 24 C 6.528373 7.614663 7.978458 7.373277 6.280909 25 C 7.830658 8.828407 9.072870 8.406353 7.392675 26 C 8.943445 9.977981 10.316492 9.720236 8.697796 27 C 10.166260 11.138184 11.386237 10.745619 9.780274 28 C 10.405923 11.276706 11.354644 10.619508 9.736395 29 C 9.473229 10.279509 10.242737 9.435754 8.595052 30 C 8.151603 9.014751 9.045555 8.257100 7.347300 31 C 11.763880 12.586875 12.603872 11.848934 11.018796 32 H 4.720249 4.834671 5.028195 4.988418 4.798141 33 H 4.038631 5.142189 6.065992 6.018497 5.068258 34 H 1.079213 2.125611 3.391576 3.876703 3.388795 35 H 3.386309 2.130804 1.085567 2.170820 3.366260 36 H 3.945181 4.854910 4.842425 3.895755 2.682901 37 H 7.271188 8.471794 9.144757 8.778512 7.659489 38 H 8.981441 10.084251 10.560547 10.053598 8.988033 39 H 11.042116 12.038256 12.346762 11.749067 10.772498 40 H 9.891172 10.599984 10.423646 9.551918 8.802996 41 H 7.491909 8.286495 8.203921 7.341489 6.471019 42 H 4.063063 5.009273 5.095962 4.185638 2.941313 43 H 4.396399 5.620835 6.101261 5.464858 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378838 0.000000 23 C 3.781019 2.417222 0.000000 24 C 3.519404 2.219346 1.400186 0.000000 25 C 4.794679 3.598216 2.549170 1.467845 0.000000 26 C 6.008074 4.718058 3.011879 2.500361 1.397158 27 C 7.203332 5.972432 4.393159 3.766020 2.413690 28 C 7.396070 6.315611 5.203431 4.252033 2.784404 29 C 6.455235 5.536145 4.958230 3.746356 2.414126 30 C 5.092520 4.155524 3.786245 2.471354 1.398003 31 C 8.774306 7.728006 6.606142 5.680035 4.212427 32 H 6.497501 7.733000 9.820060 9.943141 11.274353 33 H 4.639539 5.305536 6.696556 7.286599 8.735904 34 H 3.873586 4.589568 6.227283 6.568533 7.934499 35 H 6.003440 7.062820 9.145640 8.887077 9.920903 36 H 1.080653 2.084296 4.445975 3.858068 4.913697 37 H 4.824087 3.476324 1.077307 2.229676 2.932331 38 H 6.188071 4.829695 2.704392 2.735940 2.159045 39 H 8.135154 6.857931 5.044943 4.639240 3.393734 40 H 6.935350 6.176552 5.900445 4.611591 3.394761 41 H 4.463559 3.767307 4.058028 2.659463 2.141981 42 H 2.687636 3.876319 6.070739 5.885974 7.080039 43 H 2.820016 3.545001 5.263147 5.458811 6.780360 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412390 2.784541 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446866 3.708284 32 H 12.430842 13.668367 13.857197 12.835678 11.514171 33 H 9.603026 10.952955 11.495453 10.789291 9.417637 34 H 8.932142 10.209987 10.589802 9.770447 8.429335 35 H 11.160266 12.184685 12.100794 10.972697 9.829813 36 H 6.236577 7.305910 7.293707 6.205086 4.908866 37 H 2.875289 4.205550 5.250600 5.290517 4.304264 38 H 1.080262 2.124305 3.375967 3.865499 3.398308 39 H 2.141189 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386779 3.864155 3.385830 2.140022 1.079693 42 H 8.277127 9.426178 9.538210 8.525033 7.240158 43 H 7.781421 9.034895 9.399216 8.595099 7.269427 31 32 33 34 35 31 C 0.000000 32 H 15.209990 0.000000 33 H 12.915051 4.154027 0.000000 34 H 11.974419 5.002384 3.573550 0.000000 35 H 13.306916 5.622287 7.025635 4.250083 0.000000 36 H 8.609538 6.645385 5.405586 4.509030 5.823446 37 H 6.580782 10.678694 7.321848 6.973432 10.069562 38 H 4.567347 12.453956 9.342192 8.841080 11.432191 39 H 2.664983 14.565116 11.678319 11.017772 13.146162 40 H 2.667169 13.156315 11.406355 10.288275 11.096197 41 H 4.583888 10.745930 8.971223 7.883388 8.975143 42 H 10.860847 4.577986 3.827310 4.525913 6.129996 43 H 10.775041 5.145561 2.780072 4.436717 7.177733 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588147 2.203320 0.000000 39 H 8.303340 4.646650 2.446878 0.000000 40 H 6.528416 6.311984 4.945479 4.291354 0.000000 41 H 4.101812 4.785481 4.287552 4.944019 2.473011 42 H 2.671880 7.040785 8.443567 10.354450 8.865183 43 H 3.375784 6.084188 7.730401 9.850879 9.128694 41 42 43 41 H 0.000000 42 H 6.505633 0.000000 43 H 6.758672 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354736 0.0584634 0.0556848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4588873230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4236860476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000146 0.000089 -0.000053 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. B after Tr= -0.000190 0.000114 -0.000069 Rot= 1.000000 -0.000002 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3435 1155. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000959 -0.000000313 -0.000000265 2 9 -0.000001795 0.000002033 0.000000769 3 9 0.000000615 0.000000054 0.000000177 4 8 -0.000001275 -0.000000222 -0.000000067 5 1 -0.000001097 0.000000620 -0.000000346 6 7 -0.000003122 -0.000000026 -0.000000983 7 7 -0.000000743 -0.000000723 -0.000001118 8 7 -0.000001734 -0.000000780 -0.000000749 9 7 0.000000593 -0.000000372 -0.000000081 10 7 0.000003638 -0.000000558 0.000001175 11 6 -0.000001537 0.000000506 -0.000001408 12 6 -0.000001088 -0.000000670 -0.000000752 13 6 -0.000001353 -0.000000738 -0.000000843 14 6 -0.000000464 0.000000111 -0.000000495 15 6 -0.000000694 0.000000503 0.000000498 16 6 -0.000001470 0.000001194 0.000000144 17 6 -0.000001453 0.000001337 0.000000352 18 6 -0.000000514 0.000001588 0.000001014 19 6 -0.000000009 0.000001233 0.000000796 20 6 -0.000000493 0.000000516 0.000000089 21 6 -0.000000038 -0.000000116 -0.000000289 22 6 -0.000000281 -0.000000052 0.000000055 23 6 0.000000254 -0.000000007 -0.000000296 24 6 0.000000368 -0.000000530 0.000000296 25 6 0.000001232 -0.000000413 0.000000279 26 6 0.000001175 -0.000000528 -0.000000149 27 6 0.000001785 -0.000000540 0.000000490 28 6 0.000002515 -0.000000489 0.000000693 29 6 0.000002518 -0.000000236 0.000000736 30 6 0.000002038 -0.000000425 0.000000547 31 6 0.000003050 -0.000000680 0.000000712 32 1 -0.000001899 -0.000000050 -0.000000904 33 1 -0.000002194 -0.000000381 -0.000001147 34 1 -0.000001769 0.000001082 0.000000061 35 1 -0.000000805 0.000001905 0.000001202 36 1 0.000000656 -0.000000099 0.000000119 37 1 -0.000000201 -0.000000303 -0.000000437 38 1 0.000000651 -0.000000445 -0.000000043 39 1 0.000001792 -0.000000621 0.000000248 40 1 0.000003048 -0.000000395 0.000000972 41 1 0.000001926 -0.000000232 0.000000642 42 1 -0.000000093 -0.000000749 -0.000000564 43 1 -0.000000773 -0.000000987 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000135 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= 6.05D-11 DEPred=-1.89D-11 R=-3.20D+00 Trust test=-3.20D+00 RLast= 4.44D-04 DXMaxT set to 8.60D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00335 0.00549 0.00624 0.01062 Eigenvalues --- 0.01177 0.01377 0.01511 0.01608 0.01839 Eigenvalues --- 0.01856 0.01879 0.01914 0.02071 0.02118 Eigenvalues --- 0.02122 0.02146 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02230 0.02253 0.02253 0.02258 Eigenvalues --- 0.02282 0.02352 0.02465 0.02496 0.02513 Eigenvalues --- 0.02583 0.03659 0.04190 0.04775 0.05343 Eigenvalues --- 0.05540 0.06274 0.06483 0.07017 0.07529 Eigenvalues --- 0.07907 0.08274 0.09180 0.11956 0.12782 Eigenvalues --- 0.15598 0.15847 0.15927 0.15959 0.15985 Eigenvalues --- 0.16003 0.16005 0.16014 0.16054 0.16105 Eigenvalues --- 0.16120 0.16970 0.19913 0.21767 0.22045 Eigenvalues --- 0.22767 0.23019 0.23296 0.23649 0.23818 Eigenvalues --- 0.23905 0.24086 0.24531 0.24895 0.25027 Eigenvalues --- 0.25090 0.25396 0.25844 0.26088 0.26486 Eigenvalues --- 0.28044 0.28759 0.32801 0.34103 0.34894 Eigenvalues --- 0.35046 0.35465 0.35551 0.35801 0.35827 Eigenvalues --- 0.35875 0.35916 0.35950 0.36084 0.36137 Eigenvalues --- 0.36331 0.36478 0.36860 0.38723 0.40221 Eigenvalues --- 0.41140 0.41264 0.41939 0.42274 0.42962 Eigenvalues --- 0.43776 0.45142 0.45607 0.46188 0.46598 Eigenvalues --- 0.46917 0.47223 0.47269 0.48116 0.49365 Eigenvalues --- 0.50308 0.52177 0.52435 0.52541 0.53856 Eigenvalues --- 0.54234 0.54732 0.55451 0.56094 0.57137 Eigenvalues --- 0.60828 0.66891 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.49768059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33625 0.66375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 -0.00000 0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 -0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 -0.00000 0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 -0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 -0.00000 0.00000 -0.00000 2.66126 R7 2.56500 0.00000 -0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 0.00000 2.48940 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 -0.00000 0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 0.00000 2.52373 R15 2.19003 0.00000 -0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 0.00000 2.03326 R18 2.92007 -0.00000 -0.00000 0.00000 -0.00000 2.92007 R19 2.04711 0.00000 -0.00000 0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 0.00000 -0.00000 0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 -0.00000 -0.00000 0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 -0.00000 0.00000 2.63204 R28 2.61000 0.00000 -0.00000 0.00000 -0.00000 2.61000 R29 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 0.00000 2.57797 R31 2.60563 0.00000 0.00000 -0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R33 2.64597 -0.00000 -0.00000 -0.00000 -0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 -0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 -0.00000 0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R42 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 -0.00000 0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 0.00000 1.90533 A3 1.78873 0.00000 -0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 -0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A7 2.25424 0.00000 -0.00000 0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 -0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 -0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 0.00000 -0.00000 0.00000 0.00000 1.93140 A16 1.87843 -0.00000 0.00000 -0.00000 0.00000 1.87843 A17 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 0.00000 1.92762 A19 1.88748 -0.00000 -0.00000 0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -2.44538 D23 -1.24485 -0.00000 -0.00001 -0.00000 -0.00001 -1.24486 D24 2.93061 -0.00000 -0.00002 0.00000 -0.00001 2.93059 D25 0.83830 -0.00000 -0.00001 0.00000 -0.00001 0.83829 D26 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D27 -3.08186 0.00000 -0.00000 0.00000 -0.00000 -3.08186 D28 -0.00729 0.00000 0.00000 0.00000 0.00001 -0.00728 D29 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 D30 1.21206 0.00000 0.00001 -0.00000 0.00001 1.21207 D31 -0.88741 -0.00000 0.00001 -0.00000 0.00000 -0.88741 D32 -2.94140 0.00000 0.00002 -0.00001 0.00001 -2.94139 D33 -2.99289 0.00000 0.00002 -0.00000 0.00001 -2.99287 D34 1.19082 -0.00000 0.00001 -0.00000 0.00001 1.19083 D35 -0.86316 0.00000 0.00002 -0.00001 0.00002 -0.86315 D36 -0.88920 0.00000 0.00002 -0.00001 0.00001 -0.88918 D37 -2.98867 -0.00000 0.00001 -0.00000 0.00001 -2.98866 D38 1.24053 0.00000 0.00003 -0.00001 0.00002 1.24054 D39 -0.06798 0.00000 0.00002 -0.00001 0.00001 -0.06797 D40 -3.12080 0.00000 0.00001 -0.00000 0.00001 -3.12080 D41 1.95858 -0.00000 0.00003 -0.00001 0.00002 1.95859 D42 -1.09425 -0.00000 0.00002 -0.00001 0.00001 -1.09424 D43 -2.20633 0.00000 0.00003 -0.00001 0.00002 -2.20632 D44 1.02402 0.00000 0.00002 -0.00000 0.00001 1.02404 D45 0.09742 -0.00000 -0.00005 0.00001 -0.00004 0.09739 D46 -3.02963 -0.00000 -0.00003 0.00001 -0.00003 -3.02965 D47 -1.95862 -0.00000 -0.00005 0.00001 -0.00004 -1.95866 D48 1.19752 -0.00000 -0.00004 0.00001 -0.00003 1.19749 D49 2.23058 -0.00000 -0.00005 0.00001 -0.00004 2.23054 D50 -0.89646 -0.00000 -0.00004 0.00001 -0.00003 -0.89649 D51 -3.08458 0.00000 -0.00001 0.00000 -0.00000 -3.08458 D52 -0.00785 -0.00000 -0.00001 0.00001 -0.00001 -0.00785 D53 -0.02890 -0.00000 0.00000 -0.00000 0.00000 -0.02890 D54 3.04783 -0.00000 -0.00000 0.00000 -0.00000 3.04783 D55 0.04531 0.00000 0.00001 -0.00000 0.00001 0.04532 D56 3.13694 0.00000 0.00002 -0.00001 0.00001 3.13695 D57 -3.00887 0.00000 0.00000 0.00000 0.00001 -3.00886 D58 0.08277 0.00000 0.00001 -0.00000 0.00000 0.08277 D59 3.13687 -0.00000 -0.00000 0.00000 -0.00000 3.13686 D60 -0.05789 -0.00000 -0.00001 0.00000 -0.00001 -0.05789 D61 0.05772 -0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 -0.00000 -0.00000 0.00000 -0.00000 -3.13704 D63 -3.10124 0.00000 0.00000 -0.00000 0.00000 -3.10124 D64 0.09161 0.00000 0.00001 -0.00000 0.00001 0.09162 D65 0.09429 0.00000 0.00001 -0.00000 0.00001 0.09429 D66 -2.99605 0.00000 0.00002 -0.00001 0.00001 -2.99604 D67 -0.04101 -0.00000 -0.00000 -0.00000 -0.00000 -0.04101 D68 3.04674 -0.00000 -0.00001 0.00000 -0.00001 3.04673 D69 3.04319 -0.00000 -0.00000 -0.00000 -0.00001 3.04319 D70 -0.04701 -0.00000 -0.00001 0.00000 -0.00000 -0.04701 D71 0.09017 -0.00000 0.00002 -0.00000 0.00002 0.09019 D72 -3.11023 0.00000 0.00002 -0.00001 0.00002 -3.11021 D73 -3.06576 -0.00000 0.00001 -0.00000 0.00001 -3.06575 D74 0.01703 -0.00000 0.00001 -0.00000 0.00001 0.01704 D75 0.00334 -0.00000 -0.00000 -0.00000 -0.00001 0.00333 D76 3.13450 -0.00000 0.00000 -0.00000 0.00000 3.13450 D77 -3.13086 -0.00000 -0.00002 -0.00000 -0.00002 -3.13088 D78 0.00030 -0.00000 -0.00001 0.00000 -0.00001 0.00029 D79 -3.08274 -0.00000 -0.00012 -0.00001 -0.00013 -3.08287 D80 0.05977 -0.00000 -0.00012 -0.00001 -0.00013 0.05964 D81 0.06986 -0.00000 -0.00013 -0.00001 -0.00014 0.06972 D82 -3.07082 -0.00000 -0.00012 -0.00002 -0.00014 -3.07095 D83 -3.13835 0.00000 0.00000 -0.00000 0.00000 -3.13835 D84 0.00826 -0.00000 -0.00001 -0.00000 -0.00001 0.00825 D85 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D86 -3.13425 -0.00000 -0.00001 -0.00000 -0.00001 -3.13427 D87 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D93 3.13590 0.00000 0.00001 0.00000 0.00001 3.13591 D94 -0.00420 0.00000 0.00001 0.00000 0.00001 -0.00419 D95 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D96 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.059734D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234550 5.339241 7.762822 2 9 0 -0.205376 7.360606 1.438982 3 9 0 3.014093 10.099902 4.844394 4 8 0 2.772650 5.895585 5.090519 5 1 0 1.828416 5.707030 5.027915 6 7 0 4.863604 6.233796 1.515674 7 7 0 4.814782 8.237676 2.555551 8 7 0 4.708162 7.232049 3.451992 9 7 0 1.910312 7.712384 8.767077 10 7 0 -0.147511 9.180614 15.916541 11 6 0 4.909362 7.586597 1.414660 12 6 0 4.727068 6.049496 2.812886 13 6 0 4.453252 7.510477 4.840400 14 6 0 2.961318 7.288549 5.176003 15 6 0 2.067513 8.055135 4.155626 16 6 0 1.279254 7.344920 3.251166 17 6 0 0.549939 8.053055 2.313601 18 6 0 0.528568 9.445549 2.292482 19 6 0 1.344443 10.141796 3.162639 20 6 0 2.109328 9.440847 4.048454 21 6 0 2.608432 7.816491 6.502834 22 6 0 2.242749 7.100836 7.623240 23 6 0 1.787143 5.499172 9.375397 24 6 0 1.659698 6.842563 9.748999 25 6 0 1.274806 7.322415 11.081730 26 6 0 1.074059 6.440065 12.146253 27 6 0 0.708122 6.913919 13.392119 28 6 0 0.538686 8.287165 13.587781 29 6 0 0.739217 9.178500 12.529520 30 6 0 1.104575 8.694546 11.288347 31 6 0 0.160050 8.780458 14.873296 32 1 0 5.021951 8.105082 0.477134 33 1 0 4.642247 5.110021 3.330446 34 1 0 1.262779 6.266346 3.217890 35 1 0 -0.169673 9.935215 1.620811 36 1 0 2.621428 8.890270 6.623830 37 1 0 1.628321 4.625703 9.985658 38 1 0 1.205938 5.376105 12.013725 39 1 0 0.554492 6.228958 14.212693 40 1 0 0.607430 10.239044 12.685565 41 1 0 1.261305 9.373135 10.463308 42 1 0 4.733537 8.540414 5.025246 43 1 0 5.043982 6.844277 5.465793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073196 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782134 4.934435 4.218431 0.000000 5 H 2.789252 4.444217 4.553771 0.964909 0.000000 6 N 6.836593 5.193279 5.426587 4.155237 4.671797 7 N 6.494166 5.217084 3.456758 4.010207 4.629810 8 N 5.318339 5.311459 3.610158 2.866551 3.619690 9 N 2.597204 7.635500 4.722924 4.190640 4.243758 10 N 9.322741 14.591624 11.551332 11.684241 11.598803 11 C 7.245991 5.119786 4.655301 4.575697 5.106918 12 C 5.587394 5.285416 4.844285 3.005171 3.664126 13 C 4.263502 5.770175 2.962485 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518389 3.609508 2.356159 2.456604 2.516278 16 C 5.028954 2.342730 3.624634 2.777413 2.478124 17 C 6.316384 1.347199 4.082469 4.160096 3.808654 18 C 7.049592 2.369414 3.621915 5.046500 4.811312 19 C 6.709583 3.620491 2.370186 4.877172 4.835352 20 C 5.534923 4.061355 1.373490 3.754301 3.870354 21 C 2.804305 5.811019 2.851131 2.389871 2.689542 22 C 1.767135 6.656264 4.160692 2.854488 2.974908 23 C 1.681116 8.391767 6.572832 4.414583 4.352644 24 C 2.556429 8.532482 6.041506 4.882301 4.858655 25 C 3.983621 9.755767 7.045843 6.338295 6.290041 26 C 4.666157 10.822662 8.394956 7.277709 7.195632 27 C 6.041406 11.996312 9.409123 8.614862 8.524761 28 C 6.745099 12.206779 9.266092 9.105696 9.032818 29 C 6.300583 11.278166 8.067540 8.381594 8.337358 30 C 4.996422 10.025236 6.866280 7.002122 6.974396 31 C 8.167274 13.514079 10.510251 10.528575 10.448011 32 H 8.276516 5.366968 5.204206 5.587894 6.054662 33 H 5.049307 5.669410 5.462768 2.685211 3.339980 34 H 4.739226 2.552920 4.517607 2.433909 1.977111 35 H 8.039127 2.581269 4.533760 6.083975 5.786041 36 H 3.749237 6.100274 2.187187 3.367796 3.648127 37 H 2.411981 9.159029 7.636741 5.185023 5.078239 38 H 4.373737 10.851508 8.773995 7.117248 7.021291 39 H 6.724212 12.846234 10.430670 9.393903 9.287380 40 H 7.133652 11.637512 8.203374 9.013242 8.981623 41 H 4.950972 9.361617 5.930653 6.576045 6.580686 42 H 4.897628 6.216598 2.328347 3.293093 4.058053 43 H 3.928661 6.636080 3.886603 2.489939 3.438740 6 7 8 9 10 6 N 0.000000 7 N 2.258154 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025680 0.000000 10 N 15.529970 14.283891 13.518115 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440771 12 C 1.317334 2.205005 1.344338 6.793505 14.327288 13 C 3.584983 2.424883 1.438811 4.682532 12.109388 14 C 4.257840 3.347080 2.454968 3.765643 11.340365 15 C 4.254968 3.184502 2.854050 4.626842 12.020489 16 C 4.134500 3.712257 3.436638 5.564040 12.877001 17 C 4.749116 4.275689 4.388714 6.604092 13.667399 18 C 5.450809 4.460918 4.869605 6.843497 13.643396 19 C 5.510849 4.004682 4.457012 6.134490 12.876793 20 C 4.928101 3.316000 3.462440 5.029175 12.083565 21 C 5.697586 4.541632 3.749410 2.371710 9.903229 22 C 6.702463 5.795622 4.847142 1.338980 8.877931 23 C 8.472281 7.948353 6.828027 2.298594 7.751288 24 C 8.855690 7.977881 7.006934 1.335502 6.838937 25 C 10.274920 9.277115 8.367138 2.431781 5.371340 26 C 11.287711 10.450167 9.456433 3.706339 4.818497 27 C 12.600816 11.663971 10.719499 4.844979 3.498959 28 C 12.986801 11.832056 11.010541 5.044890 2.586936 29 C 12.123806 10.815519 10.096668 4.204395 3.501171 30 C 10.755962 9.499268 8.748325 2.823234 4.819146 31 C 14.388710 13.179074 12.390685 6.441282 1.158912 32 H 2.146008 2.092920 3.116156 8.863389 16.317334 33 H 2.145989 3.226834 2.126528 6.617607 14.068450 34 H 3.983032 4.116013 3.585813 5.770944 13.104869 35 H 6.248635 5.347913 5.869720 7.767653 14.315649 36 H 6.178792 4.667717 4.143032 2.546882 9.700814 37 H 9.208347 8.854738 7.679013 3.330475 7.686102 38 H 11.150033 10.519953 9.434689 4.061412 5.615878 39 H 13.408309 12.572748 11.578076 5.804613 3.479681 40 H 12.606486 11.150088 10.541199 4.841080 3.482731 41 H 10.143577 8.743517 8.100841 2.460996 5.635564 42 H 4.201725 2.489507 2.046360 4.759993 11.952188 43 H 4.001083 3.234749 2.078108 4.633786 11.900765 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456808 2.514011 0.000000 14 C 4.246340 3.199601 1.545234 0.000000 15 C 3.975994 3.591486 2.541125 1.558111 0.000000 16 C 4.075395 3.709128 3.553496 2.556856 1.394205 17 C 4.475517 4.659608 4.681341 3.820021 2.386649 18 C 4.839177 5.425071 5.063549 4.345757 2.787993 19 C 4.721559 5.320845 4.404930 3.848237 2.421364 20 C 4.267938 4.458749 3.138070 2.574808 1.390478 21 C 5.588975 4.607234 2.502137 1.470963 2.420522 22 C 6.774456 5.515130 3.577475 2.557450 3.600798 23 C 8.802212 7.211974 5.632024 4.713330 5.818726 24 C 8.976364 7.625442 5.687213 4.775501 5.737810 25 C 10.331119 9.050536 7.006574 6.141912 7.009720 26 C 11.453872 10.030392 8.120359 7.270905 8.212523 27 C 12.710721 11.349860 9.354880 8.527708 9.405484 28 C 12.952933 11.774891 9.614767 8.810471 9.558069 29 C 11.977662 10.959316 8.700514 7.910997 8.552685 30 C 10.639250 9.589170 7.361500 6.541030 7.225773 31 C 14.321877 13.182158 10.986512 10.203450 10.910223 32 H 1.077245 3.125400 4.440164 5.195411 4.718316 33 H 3.142453 1.075953 2.842159 3.313244 3.997984 34 H 4.276947 3.494617 3.789395 2.786420 2.174101 35 H 5.599563 6.363798 6.133233 5.426540 3.868461 36 H 5.836922 5.198751 2.905174 2.185690 2.663889 37 H 9.643346 7.942170 6.540324 5.656891 6.778139 38 H 11.442980 9.874576 8.158259 7.313908 8.346809 39 H 13.586674 12.140766 10.231447 9.411552 10.332896 40 H 12.352141 11.488843 9.153253 8.404745 8.925310 41 H 9.918572 9.032555 6.728679 5.932212 6.494147 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120781 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799036 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364202 0.000000 21 C 3.544353 4.673653 4.970586 4.261644 2.985233 22 C 4.483630 5.653725 6.070674 5.472783 4.274641 23 C 6.416459 7.610648 8.205217 7.768417 6.634526 24 C 6.528318 7.614591 7.978385 7.373225 6.280881 25 C 7.830598 8.828327 9.072786 8.406292 7.392642 26 C 8.943347 9.977850 10.316361 9.720146 8.697749 27 C 10.166164 11.138053 11.386102 10.745527 9.780226 28 C 10.405858 11.276616 11.354546 10.619438 9.736358 29 C 9.473200 10.279468 10.242687 9.435714 8.595029 30 C 8.151582 9.014721 9.045516 8.257069 7.347282 31 C 11.763814 12.586782 12.603771 11.848861 11.018758 32 H 4.720262 4.834688 5.028203 4.988407 4.798120 33 H 4.038660 5.142218 6.066013 6.018507 5.068260 34 H 1.079213 2.125609 3.391574 3.876704 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945175 4.854902 4.842414 3.895748 2.682899 37 H 7.271133 8.471724 9.144688 8.778465 7.659463 38 H 8.981317 10.084086 10.560386 10.053492 8.987980 39 H 11.041998 12.038095 12.346601 11.748958 10.772442 40 H 9.891167 10.599976 10.423628 9.551898 8.802983 41 H 7.491927 8.286518 8.203934 7.341492 6.471019 42 H 4.063082 5.009294 5.095982 4.185652 2.941321 43 H 4.396407 5.620844 6.101268 5.464864 4.166919 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393160 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746357 2.414127 30 C 5.092514 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497493 7.733001 9.820073 9.943147 11.274356 33 H 4.639550 5.305565 6.696603 7.286640 8.735945 34 H 3.873575 4.589534 6.227231 6.568482 7.934444 35 H 6.003416 7.062765 9.145558 8.886987 9.920798 36 H 1.080653 2.084297 4.445976 3.858070 4.913698 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188085 4.829703 2.704388 2.735942 2.159046 39 H 8.135162 6.857935 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058035 2.659464 2.141981 42 H 2.687638 3.876336 6.070767 5.886003 7.080066 43 H 2.820028 3.545040 5.263204 5.458867 6.780416 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430868 13.668388 13.857196 12.835655 11.514148 33 H 9.603095 10.953020 11.495494 10.789306 9.417649 34 H 8.932047 10.209894 10.589743 9.770425 8.429321 35 H 11.160103 12.184517 12.100670 10.972632 9.829762 36 H 6.236587 7.305918 7.293707 6.205076 4.908855 37 H 2.875289 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277197 9.426241 9.538235 8.525015 7.240135 43 H 7.781531 9.034997 9.399272 8.595106 7.269426 31 32 33 34 35 31 C 0.000000 32 H 15.209987 0.000000 33 H 12.915092 4.154028 0.000000 34 H 11.974358 5.002406 3.573592 0.000000 35 H 13.306786 5.622307 7.025661 4.250081 0.000000 36 H 8.609537 6.645367 5.405587 4.509028 5.823432 37 H 6.580792 10.678709 7.321896 6.973378 10.069477 38 H 4.567346 12.454003 9.342288 8.840954 11.431993 39 H 2.664983 14.565150 11.678401 11.017656 13.145960 40 H 2.667169 13.156275 11.406352 10.288279 11.096170 41 H 4.583888 10.745887 8.971211 7.883414 8.975154 42 H 10.860870 4.577992 3.827307 4.525934 6.130018 43 H 10.775097 5.145564 2.780062 4.436729 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203308 0.000000 39 H 8.303351 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101790 4.785495 4.287552 4.944019 2.473010 42 H 2.671868 7.040811 8.443675 10.354537 8.865133 43 H 3.375782 6.084241 7.730558 9.851010 9.128666 41 42 43 41 H 0.000000 42 H 6.505562 0.000000 43 H 6.758618 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354712 0.0584635 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4596610667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4244598012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000126 -0.000074 0.000043 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2976 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3169 985. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000645 -0.000000297 -0.000000434 2 9 -0.000001811 0.000002046 0.000000735 3 9 0.000000467 0.000000087 0.000000373 4 8 -0.000001537 0.000000075 -0.000000572 5 1 -0.000001422 0.000000422 -0.000000292 6 7 -0.000002081 -0.000000416 -0.000001042 7 7 -0.000001383 -0.000000348 -0.000000753 8 7 -0.000000935 -0.000000387 -0.000000755 9 7 0.000000643 -0.000000192 -0.000000040 10 7 0.000003620 -0.000000609 0.000001059 11 6 -0.000001856 -0.000000174 -0.000000680 12 6 -0.000002433 -0.000000303 -0.000001453 13 6 -0.000000710 -0.000000559 -0.000000888 14 6 -0.000000472 -0.000000032 -0.000000204 15 6 -0.000000692 0.000000586 0.000000089 16 6 -0.000001241 0.000001034 0.000000355 17 6 -0.000001408 0.000001392 0.000000571 18 6 -0.000000690 0.000001667 0.000000928 19 6 -0.000000093 0.000001027 0.000000805 20 6 -0.000000125 0.000000382 0.000000028 21 6 -0.000000114 -0.000000147 -0.000000076 22 6 0.000000019 -0.000000015 -0.000000018 23 6 -0.000000158 -0.000000247 -0.000000335 24 6 0.000000676 -0.000000302 -0.000000012 25 6 0.000001241 -0.000000357 0.000000288 26 6 0.000001211 -0.000000492 0.000000122 27 6 0.000001799 -0.000000503 0.000000403 28 6 0.000002471 -0.000000478 0.000000705 29 6 0.000002519 -0.000000394 0.000000742 30 6 0.000001901 -0.000000304 0.000000561 31 6 0.000003127 -0.000000622 0.000000778 32 1 -0.000001861 -0.000000101 -0.000000813 33 1 -0.000002223 -0.000000422 -0.000001243 34 1 -0.000001764 0.000001035 0.000000145 35 1 -0.000000701 0.000001948 0.000001163 36 1 0.000000467 -0.000000157 0.000000076 37 1 -0.000000284 -0.000000367 -0.000000356 38 1 0.000000696 -0.000000511 -0.000000078 39 1 0.000001790 -0.000000608 0.000000259 40 1 0.000003036 -0.000000383 0.000000980 41 1 0.000001933 -0.000000255 0.000000609 42 1 -0.000000168 -0.000000763 -0.000000661 43 1 -0.000000808 -0.000000958 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000061 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= -1.41D-10 DEPred=-1.06D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.00D-04 DXMaxT set to 8.60D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00325 0.00535 0.00623 0.01060 Eigenvalues --- 0.01185 0.01369 0.01507 0.01610 0.01839 Eigenvalues --- 0.01854 0.01879 0.01917 0.02070 0.02118 Eigenvalues --- 0.02122 0.02153 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02230 0.02248 0.02253 0.02258 Eigenvalues --- 0.02283 0.02355 0.02470 0.02492 0.02512 Eigenvalues --- 0.02587 0.03656 0.04386 0.04794 0.05347 Eigenvalues --- 0.05539 0.06296 0.06497 0.07050 0.07567 Eigenvalues --- 0.07901 0.08274 0.09195 0.11961 0.12782 Eigenvalues --- 0.15705 0.15787 0.15910 0.15955 0.15982 Eigenvalues --- 0.16003 0.16004 0.16011 0.16051 0.16098 Eigenvalues --- 0.16142 0.16804 0.19964 0.22043 0.22103 Eigenvalues --- 0.22750 0.23023 0.23301 0.23646 0.23816 Eigenvalues --- 0.23899 0.24100 0.24549 0.24892 0.25020 Eigenvalues --- 0.25095 0.25394 0.25843 0.26113 0.26510 Eigenvalues --- 0.28004 0.28757 0.32886 0.33842 0.34897 Eigenvalues --- 0.34947 0.35442 0.35501 0.35796 0.35831 Eigenvalues --- 0.35875 0.35908 0.35948 0.36077 0.36139 Eigenvalues --- 0.36333 0.36436 0.36845 0.38585 0.40194 Eigenvalues --- 0.41093 0.41359 0.41872 0.42267 0.42962 Eigenvalues --- 0.43921 0.45201 0.45509 0.46192 0.46565 Eigenvalues --- 0.46927 0.47251 0.47274 0.48212 0.49370 Eigenvalues --- 0.50355 0.52082 0.52441 0.52509 0.53862 Eigenvalues --- 0.54300 0.54748 0.55529 0.56283 0.57156 Eigenvalues --- 0.60796 0.66651 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.22495903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05103323D-03 Quartic linear search produced a step of -0.00432. Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 -0.00000 0.00000 0.00000 2.56500 R8 2.48940 -0.00000 -0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 -0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 -0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 -0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 -0.00000 -0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 -0.00000 -0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 -0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 -0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 -0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 -0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 0.00000 -0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 -0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 -0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 -0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 -0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 -0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 -0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 0.00000 -0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 -0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 -0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 -0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 -0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 -0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 -0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 -0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 -0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 -0.00000 0.00000 0.00000 1.95802 A24 1.91874 -0.00000 -0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 -0.00000 0.00000 0.00000 1.95626 A26 1.85096 0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 -0.00000 0.00000 0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 -0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 -0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 -0.00000 -0.00000 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0.00001 -0.77127 D7 1.30460 -0.00000 -0.00000 0.00000 0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D12 -0.01311 -0.00000 -0.00000 -0.00000 -0.00000 -0.01311 D13 -3.03776 -0.00000 -0.00000 0.00000 0.00000 -3.03776 D14 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00001 0.01650 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11608 -0.00000 0.00000 -0.00000 -0.00000 -0.11608 D20 1.75466 -0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35308 -0.00000 0.00000 -0.00000 -0.00000 -0.35309 D22 -2.44538 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 -0.00000 -0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 0.00000 -0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94139 0.00000 -0.00000 0.00000 0.00000 -2.94138 D33 -2.99287 -0.00000 -0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 0.00000 -0.00000 -0.00000 -0.00000 1.19083 D35 -0.86315 0.00000 -0.00000 0.00000 0.00000 -0.86314 D36 -0.88918 -0.00000 -0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 0.00000 -0.00000 -0.00000 -0.00000 -2.98866 D38 1.24054 0.00000 -0.00000 0.00000 0.00000 1.24055 D39 -0.06797 0.00000 -0.00000 0.00000 0.00000 -0.06796 D40 -3.12080 0.00000 -0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 -0.00000 0.00001 0.00001 1.95860 D42 -1.09424 0.00000 -0.00000 0.00000 0.00000 -1.09424 D43 -2.20632 0.00000 -0.00000 0.00001 0.00001 -2.20631 D44 1.02404 0.00000 -0.00000 0.00000 0.00000 1.02404 D45 0.09739 0.00000 0.00000 -0.00000 -0.00000 0.09738 D46 -3.02965 0.00000 0.00000 -0.00000 -0.00000 -3.02965 D47 -1.95866 -0.00000 0.00000 -0.00001 -0.00001 -1.95866 D48 1.19749 -0.00000 0.00000 -0.00000 -0.00000 1.19749 D49 2.23054 -0.00000 0.00000 -0.00001 -0.00001 2.23054 D50 -0.89649 -0.00000 0.00000 -0.00000 -0.00000 -0.89650 D51 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 0.00000 -0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 -0.00000 -0.00000 3.04783 D55 0.04532 -0.00000 -0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 0.00000 -0.00000 0.00000 0.00000 3.13695 D57 -3.00886 -0.00000 -0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 0.00000 -0.00000 0.00000 0.00000 0.08277 D59 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 -0.00000 -0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10124 0.00000 -0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 -0.00000 0.00000 0.00000 0.09162 D65 0.09429 -0.00000 -0.00000 0.00000 0.00000 0.09429 D66 -2.99604 -0.00000 -0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 0.00000 -0.00000 0.00000 0.00000 0.09019 D72 -3.11021 0.00000 -0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 0.00000 -0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 -0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 -0.00001 -0.00001 -3.08288 D80 0.05964 -0.00000 0.00000 -0.00001 -0.00001 0.05964 D81 0.06972 -0.00000 0.00000 -0.00001 -0.00001 0.06971 D82 -3.07095 0.00000 0.00000 -0.00001 -0.00001 -3.07096 D83 -3.13835 0.00000 -0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D90 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 -0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 -0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D98 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.699212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234559 5.339242 7.762821 2 9 0 -0.205388 7.360602 1.439003 3 9 0 3.014102 10.099902 4.844393 4 8 0 2.772660 5.895585 5.090521 5 1 0 1.828426 5.707030 5.027915 6 7 0 4.863599 6.233796 1.515669 7 7 0 4.814774 8.237677 2.555544 8 7 0 4.708164 7.232051 3.451987 9 7 0 1.910319 7.712385 8.767077 10 7 0 -0.147526 9.180614 15.916534 11 6 0 4.909351 7.586597 1.414654 12 6 0 4.727068 6.049497 2.812882 13 6 0 4.453260 7.510479 4.840395 14 6 0 2.961328 7.288550 5.176004 15 6 0 2.067518 8.055135 4.155631 16 6 0 1.279252 7.344918 3.251178 17 6 0 0.549932 8.053052 2.313616 18 6 0 0.528562 9.445546 2.292495 19 6 0 1.344444 10.141794 3.162646 20 6 0 2.109335 9.440846 4.048456 21 6 0 2.608444 7.816492 6.502835 22 6 0 2.242759 7.100837 7.623241 23 6 0 1.787146 5.499172 9.375396 24 6 0 1.659702 6.842564 9.748997 25 6 0 1.274806 7.322415 11.081727 26 6 0 1.074048 6.440064 12.146248 27 6 0 0.708107 6.913919 13.392113 28 6 0 0.538679 8.287166 13.587776 29 6 0 0.739221 9.178501 12.529519 30 6 0 1.104583 8.694547 11.288346 31 6 0 0.160038 8.780458 14.873290 32 1 0 5.021933 8.105081 0.477127 33 1 0 4.642253 5.110022 3.330443 34 1 0 1.262776 6.266344 3.217905 35 1 0 -0.169683 9.935211 1.620827 36 1 0 2.621441 8.890271 6.623832 37 1 0 1.628322 4.625703 9.985655 38 1 0 1.205920 5.376104 12.013718 39 1 0 0.554467 6.228957 14.212684 40 1 0 0.607441 10.239046 12.685565 41 1 0 1.261321 9.373136 10.463309 42 1 0 4.733545 8.540417 5.025239 43 1 0 5.043994 6.844280 5.465786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073183 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782132 4.934433 4.218430 0.000000 5 H 2.789251 4.444209 4.553771 0.964909 0.000000 6 N 6.836592 5.193284 5.426584 4.155235 4.671791 7 N 6.494165 5.217083 3.456751 4.010204 4.629802 8 N 5.318340 5.311462 3.610154 2.866550 3.619686 9 N 2.597204 7.635485 4.722925 4.190640 4.243759 10 N 9.322741 14.591597 11.551333 11.684240 11.598801 11 C 7.245988 5.119787 4.655296 4.575693 5.106909 12 C 5.587393 5.285420 4.844282 3.005169 3.664121 13 C 4.263506 5.770176 2.962482 2.344112 3.190195 14 C 3.319581 4.898822 2.831334 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456603 2.516275 16 C 5.028943 2.342730 3.624634 2.777411 2.478117 17 C 6.316373 1.347199 4.082469 4.160094 3.808646 18 C 7.049583 2.369414 3.621915 5.046498 4.811306 19 C 6.709577 3.620491 2.370187 4.877171 4.835349 20 C 5.534920 4.061354 1.373490 3.754300 3.870353 21 C 2.804304 5.811014 2.851131 2.389871 2.689544 22 C 1.767135 6.656253 4.160692 2.854488 2.974909 23 C 1.681116 8.391748 6.572832 4.414582 4.352642 24 C 2.556429 8.532464 6.041506 4.882300 4.858654 25 C 3.983621 9.755746 7.045845 6.338294 6.290040 26 C 4.666157 10.822636 8.394958 7.277708 7.195630 27 C 6.041406 11.996284 9.409125 8.614860 8.524758 28 C 6.745099 12.206754 9.266094 9.105695 9.032817 29 C 6.300583 11.278146 8.067541 8.381593 8.337358 30 C 4.996423 10.025218 6.866281 7.002122 6.974396 31 C 8.167275 13.514052 10.510252 10.528574 10.448009 32 H 8.276513 5.366967 5.204201 5.587889 6.054652 33 H 5.049308 5.669416 5.462766 2.685211 3.339977 34 H 4.739213 2.552920 4.517607 2.433906 1.977101 35 H 8.039117 2.581269 4.533760 6.083973 5.786035 36 H 3.749237 6.100271 2.187188 3.367797 3.648129 37 H 2.411981 9.159008 7.636741 5.185021 5.078237 38 H 4.373738 10.851480 8.773997 7.117247 7.021287 39 H 6.724212 12.846203 10.430671 9.393901 9.287377 40 H 7.133652 11.637495 8.203375 9.013241 8.981624 41 H 4.950972 9.361604 5.930654 6.576045 6.580688 42 H 4.897632 6.216600 2.328344 3.293094 4.058054 43 H 3.928668 6.636082 3.886600 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351392 0.000000 9 N 7.968124 6.877131 6.025682 0.000000 10 N 15.529972 14.283894 13.518120 7.583216 0.000000 11 C 1.357338 1.316997 2.077716 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793505 14.327291 13 C 3.584983 2.424882 1.438810 4.682536 12.109395 14 C 4.257839 3.347076 2.454967 3.765642 11.340365 15 C 4.254967 3.184496 2.854049 4.626837 12.020481 16 C 4.134504 3.712255 3.436641 5.564029 12.876984 17 C 4.749120 4.275686 4.388716 6.604079 13.667377 18 C 5.450811 4.460913 4.869605 6.843486 13.643376 19 C 5.510847 4.004675 4.457010 6.134483 12.876782 20 C 4.928098 3.315992 3.462436 5.029172 12.083560 21 C 5.697585 4.541629 3.749409 2.371710 9.903228 22 C 6.702462 5.795621 4.847143 1.338980 8.877930 23 C 8.472281 7.948353 6.828029 2.298594 7.751288 24 C 8.855690 7.977882 7.006937 1.335502 6.838937 25 C 10.274921 9.277116 8.367141 2.431781 5.371339 26 C 11.287713 10.450170 9.456438 3.706339 4.818497 27 C 12.600818 11.663974 10.719504 4.844979 3.498959 28 C 12.986803 11.832058 11.010545 5.044890 2.586936 29 C 12.123806 10.815519 10.096671 4.204395 3.501171 30 C 10.755962 9.499268 8.748326 2.823234 4.819145 31 C 14.388712 13.179077 12.390690 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145988 3.226834 2.126528 6.617608 14.068453 34 H 3.983039 4.116014 3.585817 5.770932 13.104850 35 H 6.248637 5.347908 5.869720 7.767641 14.315626 36 H 6.178791 4.667714 4.143031 2.546882 9.700814 37 H 9.208346 8.854738 7.679016 3.330475 7.686103 38 H 11.150036 10.519957 9.434696 4.061412 5.615877 39 H 13.408312 12.572752 11.578083 5.804613 3.479681 40 H 12.606486 11.150087 10.541200 4.841080 3.482731 41 H 10.143576 8.743515 8.100840 2.460995 5.635564 42 H 4.201726 2.489507 2.046360 4.759999 11.952197 43 H 4.001082 3.234750 2.078108 4.633794 11.900776 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975990 3.591485 2.541125 1.558111 0.000000 16 C 4.075395 3.709131 3.553498 2.556855 1.394204 17 C 4.475517 4.659610 4.681342 3.820021 2.386648 18 C 4.839174 5.425071 5.063549 4.345757 2.787992 19 C 4.721554 5.320844 4.404929 3.848237 2.421364 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502138 1.470963 2.420520 22 C 6.774454 5.515130 3.577479 2.557449 3.600793 23 C 8.802211 7.211975 5.632029 4.713328 5.818719 24 C 8.976363 7.625444 5.687219 4.775500 5.737803 25 C 10.331119 9.050538 7.006580 6.141911 7.009713 26 C 11.453873 10.030395 8.120367 7.270905 8.212514 27 C 12.710723 11.349864 9.354888 8.527708 9.405475 28 C 12.952933 11.774894 9.614774 8.810470 9.558062 29 C 11.977661 10.959317 8.700518 7.910996 8.552679 30 C 10.639249 9.589170 7.361503 6.541029 7.225767 31 C 14.321878 13.182161 10.986519 10.203450 10.910215 32 H 1.077245 3.125399 4.440163 5.195408 4.718311 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276949 3.494623 3.789398 2.786420 2.174101 35 H 5.599561 6.363799 6.133232 5.426539 3.868460 36 H 5.836920 5.198750 2.905173 2.185690 2.663887 37 H 9.643345 7.942172 6.540329 5.656889 6.778132 38 H 11.442982 9.874580 8.158268 7.313908 8.346801 39 H 13.586676 12.140770 10.231456 9.411552 10.332887 40 H 12.352139 11.488843 9.153256 8.404744 8.925304 41 H 9.918569 9.032553 6.728680 5.932211 6.494142 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120781 2.787477 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364202 0.000000 21 C 3.544348 4.673648 4.970582 4.261642 2.985232 22 C 4.483621 5.653715 6.070665 5.472778 4.274638 23 C 6.416445 7.610632 8.205204 7.768409 6.634522 24 C 6.528304 7.614576 7.978372 7.373217 6.280877 25 C 7.830583 8.828309 9.072770 8.406283 7.392638 26 C 8.943329 9.977829 10.316342 9.720135 8.697744 27 C 10.166146 11.138031 11.386083 10.745515 9.780221 28 C 10.405842 11.276596 11.354529 10.619428 9.736353 29 C 9.473187 10.279452 10.242672 9.435705 8.595026 30 C 8.151569 9.014706 9.045503 8.257061 7.347279 31 C 11.763797 12.586761 12.603752 11.848850 11.018753 32 H 4.720261 4.834687 5.028199 4.988400 4.798112 33 H 4.038665 5.142222 6.066016 6.018507 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854899 4.842411 3.895746 2.682899 37 H 7.271118 8.471707 9.144674 8.778457 7.659459 38 H 8.981298 10.084064 10.560367 10.053481 8.987975 39 H 11.041979 12.038071 12.346579 11.748945 10.772436 40 H 9.891155 10.599961 10.423615 9.551890 8.802980 41 H 7.491917 8.286507 8.203925 7.341487 6.471017 42 H 4.063084 5.009296 5.095981 4.185651 2.941319 43 H 4.396408 5.620845 6.101268 5.464862 4.166917 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500362 1.397158 27 C 7.203337 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455229 5.536143 4.958236 3.746357 2.414127 30 C 5.092513 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497490 7.732998 9.820071 9.943145 11.274355 33 H 4.639550 5.305566 6.696605 7.286642 8.735948 34 H 3.873570 4.589524 6.227214 6.568466 7.934427 35 H 6.003412 7.062756 9.145543 8.886972 9.920780 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824086 3.476323 1.077307 2.229678 2.932338 38 H 6.188086 4.829703 2.704388 2.735943 2.159046 39 H 8.135162 6.857935 5.044942 4.639241 3.393734 40 H 6.935339 6.176548 5.900451 4.611591 3.394762 41 H 4.463545 3.767300 4.058035 2.659464 2.141981 42 H 2.687640 3.876341 6.070774 5.886009 7.080074 43 H 2.820030 3.545046 5.263214 5.458876 6.780426 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430868 13.668388 13.857195 12.835653 11.514146 33 H 9.603099 10.953025 11.495497 10.789308 9.417651 34 H 8.932027 10.209873 10.589724 9.770410 8.429307 35 H 11.160081 12.184494 12.100649 10.972614 9.829747 36 H 6.236588 7.305919 7.293707 6.205076 4.908855 37 H 2.875290 4.205554 5.250611 5.290531 4.304277 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277208 9.426252 9.538243 8.525021 7.240140 43 H 7.781544 9.035011 9.399282 8.595113 7.269432 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915095 4.154028 0.000000 34 H 11.974339 5.002408 3.573599 0.000000 35 H 13.306763 5.622304 7.025664 4.250081 0.000000 36 H 8.609537 6.645364 5.405587 4.509024 5.823429 37 H 6.580793 10.678706 7.321898 6.973361 10.069461 38 H 4.567346 12.454004 9.342294 8.840932 11.431969 39 H 2.664983 14.565151 11.678406 11.017634 13.145934 40 H 2.667169 13.156272 11.406353 10.288265 11.096155 41 H 4.583888 10.745883 8.971210 7.883403 8.975143 42 H 10.860879 4.577992 3.827306 4.525937 6.130018 43 H 10.775107 5.145564 2.780060 4.436732 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588167 2.203308 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528399 6.311999 4.945479 4.291354 0.000000 41 H 4.101789 4.785496 4.287552 4.944019 2.473010 42 H 2.671868 7.040818 8.443687 10.354549 8.865137 43 H 3.375783 6.084251 7.730574 9.851025 9.128671 41 42 43 41 H 0.000000 42 H 6.505564 0.000000 43 H 6.758621 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354710 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4603072094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4251059346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000010 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2591 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2461 1713. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000742 -0.000000244 -0.000000393 2 9 -0.000001884 0.000002033 0.000000767 3 9 0.000000495 0.000000026 0.000000128 4 8 -0.000001252 0.000000011 -0.000000438 5 1 -0.000001373 0.000000539 -0.000000191 6 7 -0.000002503 -0.000000129 -0.000001060 7 7 -0.000000976 -0.000000454 -0.000000947 8 7 -0.000001380 -0.000000554 -0.000000734 9 7 0.000000700 -0.000000277 0.000000099 10 7 0.000003627 -0.000000608 0.000001075 11 6 -0.000001757 0.000000001 -0.000001025 12 6 -0.000001814 -0.000000498 -0.000001131 13 6 -0.000000827 -0.000000698 -0.000000756 14 6 -0.000000709 -0.000000075 -0.000000297 15 6 -0.000000696 0.000000683 0.000000143 16 6 -0.000001333 0.000001037 0.000000117 17 6 -0.000001308 0.000001580 0.000000501 18 6 -0.000000609 0.000001553 0.000000918 19 6 -0.000000059 0.000000864 0.000000728 20 6 -0.000000373 0.000000634 0.000000405 21 6 -0.000000021 -0.000000149 -0.000000204 22 6 -0.000000033 -0.000000101 -0.000000045 23 6 -0.000000061 -0.000000209 -0.000000241 24 6 0.000000511 -0.000000371 0.000000170 25 6 0.000001241 -0.000000389 0.000000229 26 6 0.000001229 -0.000000463 0.000000062 27 6 0.000001817 -0.000000529 0.000000374 28 6 0.000002485 -0.000000511 0.000000663 29 6 0.000002518 -0.000000360 0.000000741 30 6 0.000001913 -0.000000379 0.000000532 31 6 0.000003095 -0.000000579 0.000000844 32 1 -0.000001870 -0.000000086 -0.000000853 33 1 -0.000002231 -0.000000421 -0.000001215 34 1 -0.000001790 0.000001072 0.000000037 35 1 -0.000000719 0.000001946 0.000001186 36 1 0.000000476 -0.000000111 0.000000084 37 1 -0.000000277 -0.000000312 -0.000000367 38 1 0.000000703 -0.000000496 -0.000000081 39 1 0.000001790 -0.000000623 0.000000283 40 1 0.000003030 -0.000000364 0.000000986 41 1 0.000001927 -0.000000240 0.000000616 42 1 -0.000000202 -0.000000757 -0.000000647 43 1 -0.000000760 -0.000000992 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= 8.19D-12 DEPred=-4.70D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00357 0.00530 0.00620 0.01044 Eigenvalues --- 0.01175 0.01359 0.01502 0.01612 0.01839 Eigenvalues --- 0.01850 0.01877 0.01919 0.02069 0.02118 Eigenvalues --- 0.02123 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02225 0.02228 0.02252 0.02253 0.02258 Eigenvalues --- 0.02283 0.02355 0.02469 0.02491 0.02511 Eigenvalues --- 0.02592 0.03639 0.04416 0.04851 0.05340 Eigenvalues --- 0.05547 0.06363 0.06535 0.07028 0.07528 Eigenvalues --- 0.07893 0.08274 0.09205 0.11935 0.12786 Eigenvalues --- 0.15606 0.15717 0.15888 0.15959 0.15983 Eigenvalues --- 0.16003 0.16004 0.16011 0.16048 0.16096 Eigenvalues --- 0.16127 0.16847 0.19900 0.21892 0.22042 Eigenvalues --- 0.22844 0.23032 0.23309 0.23643 0.23786 Eigenvalues --- 0.23906 0.24095 0.24525 0.24889 0.25011 Eigenvalues --- 0.25090 0.25386 0.25842 0.26148 0.26586 Eigenvalues --- 0.27972 0.28768 0.32861 0.33772 0.34851 Eigenvalues --- 0.34918 0.35417 0.35492 0.35797 0.35830 Eigenvalues --- 0.35875 0.35900 0.35948 0.36081 0.36150 Eigenvalues --- 0.36337 0.36428 0.36883 0.38506 0.40213 Eigenvalues --- 0.41060 0.41347 0.41944 0.42267 0.42962 Eigenvalues --- 0.43923 0.45238 0.45422 0.46197 0.46513 Eigenvalues --- 0.46926 0.47247 0.47275 0.48250 0.49415 Eigenvalues --- 0.50338 0.52164 0.52493 0.52507 0.53621 Eigenvalues --- 0.54252 0.54766 0.55653 0.56239 0.57182 Eigenvalues --- 0.60821 0.66685 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.63245814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04677817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 -0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 -0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 -0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 0.00000 0.00000 0.00000 0.00000 1.95136 A50 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23107 A52 1.99504 -0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 -0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77128 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00348 -0.00000 0.00000 -0.00000 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0.09738 -0.00000 0.00000 0.00000 0.00000 0.09739 D46 -3.02965 -0.00000 0.00000 0.00000 0.00000 -3.02965 D47 -1.95866 0.00000 0.00000 0.00001 0.00001 -1.95866 D48 1.19749 0.00000 0.00000 0.00000 0.00000 1.19749 D49 2.23054 0.00000 0.00000 0.00001 0.00001 2.23055 D50 -0.89650 0.00000 0.00000 0.00000 0.00000 -0.89649 D51 -3.08458 0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D53 -0.02890 0.00000 0.00000 -0.00000 -0.00000 -0.02890 D54 3.04783 0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04531 0.00000 0.00000 0.00000 0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D57 -3.00886 0.00000 0.00000 0.00000 0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 -0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04701 D71 0.09019 -0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00000 -0.00000 -3.11021 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08288 0.00000 0.00000 0.00001 0.00001 -3.08286 D80 0.05964 0.00000 0.00000 0.00001 0.00001 0.05965 D81 0.06971 0.00000 0.00000 0.00001 0.00001 0.06972 D82 -3.07096 -0.00000 0.00000 0.00001 0.00001 -3.07095 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13426 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.652740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234548 5.339242 7.762821 2 9 0 -0.205369 7.360609 1.438976 3 9 0 3.014093 10.099904 4.844397 4 8 0 2.772647 5.895586 5.090519 5 1 0 1.828413 5.707032 5.027913 6 7 0 4.863601 6.233793 1.515676 7 7 0 4.814780 8.237674 2.555551 8 7 0 4.708162 7.232047 3.451994 9 7 0 1.910309 7.712385 8.767077 10 7 0 -0.147507 9.180612 15.916543 11 6 0 4.909359 7.586594 1.414661 12 6 0 4.727065 6.049494 2.812888 13 6 0 4.453251 7.510476 4.840401 14 6 0 2.961317 7.288550 5.176003 15 6 0 2.067513 8.055137 4.155626 16 6 0 1.279256 7.344922 3.251164 17 6 0 0.549943 8.053058 2.313597 18 6 0 0.528574 9.445551 2.292478 19 6 0 1.344448 10.141798 3.162637 20 6 0 2.109331 9.440848 4.048453 21 6 0 2.608430 7.816492 6.502834 22 6 0 2.242746 7.100837 7.623240 23 6 0 1.787140 5.499172 9.375397 24 6 0 1.659696 6.842563 9.748999 25 6 0 1.274805 7.322414 11.081730 26 6 0 1.074068 6.440065 12.146256 27 6 0 0.708132 6.913919 13.392122 28 6 0 0.538687 8.287165 13.587782 29 6 0 0.739208 9.178499 12.529519 30 6 0 1.104566 8.694545 11.288345 31 6 0 0.160052 8.780457 14.873298 32 1 0 5.021948 8.105078 0.477135 33 1 0 4.642244 5.110019 3.330449 34 1 0 1.262780 6.266348 3.217890 35 1 0 -0.169664 9.935218 1.620804 36 1 0 2.621426 8.890271 6.623831 37 1 0 1.628319 4.625703 9.985657 38 1 0 1.205954 5.376106 12.013729 39 1 0 0.554510 6.228958 14.212698 40 1 0 0.607416 10.239042 12.685562 41 1 0 1.261288 9.373133 10.463305 42 1 0 4.733537 8.540413 5.025246 43 1 0 5.043980 6.844277 5.465795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073199 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782134 4.934434 4.218431 0.000000 5 H 2.789254 4.444216 4.553772 0.964909 0.000000 6 N 6.836591 5.193271 5.426589 4.155235 4.671794 7 N 6.494164 5.217076 3.456760 4.010206 4.629807 8 N 5.318337 5.311455 3.610160 2.866551 3.619689 9 N 2.597204 7.635503 4.722924 4.190640 4.243759 10 N 9.322740 14.591631 11.551331 11.684241 11.598805 11 C 7.245988 5.119776 4.655303 4.575695 5.106914 12 C 5.587391 5.285410 4.844287 3.005169 3.664123 13 C 4.263502 5.770172 2.962486 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518390 3.609508 2.356160 2.456604 2.516277 16 C 5.028955 2.342730 3.624634 2.777413 2.478123 17 C 6.316386 1.347199 4.082470 4.160096 3.808653 18 C 7.049594 2.369414 3.621915 5.046499 4.811311 19 C 6.709584 3.620491 2.370187 4.877171 4.835352 20 C 5.534924 4.061355 1.373490 3.754301 3.870354 21 C 2.804305 5.811020 2.851131 2.389871 2.689542 22 C 1.767135 6.656266 4.160691 2.854488 2.974909 23 C 1.681116 8.391771 6.572831 4.414583 4.352646 24 C 2.556429 8.532486 6.041505 4.882300 4.858657 25 C 3.983621 9.755772 7.045843 6.338294 6.290043 26 C 4.666157 10.822671 8.394955 7.277709 7.195636 27 C 6.041406 11.996321 9.409122 8.614861 8.524764 28 C 6.745099 12.206785 9.266091 9.105696 9.032820 29 C 6.300583 11.278169 8.067540 8.381594 8.337358 30 C 4.996422 10.025237 6.866280 7.002122 6.974396 31 C 8.167274 13.514085 10.510250 10.528575 10.448013 32 H 8.276514 5.366956 5.204208 5.587891 6.054657 33 H 5.049304 5.669407 5.462770 2.685211 3.339978 34 H 4.739226 2.552920 4.517607 2.433908 1.977109 35 H 8.039130 2.581269 4.533760 6.083975 5.786040 36 H 3.749238 6.100275 2.187186 3.367796 3.648127 37 H 2.411981 9.159033 7.636741 5.185023 5.078241 38 H 4.373738 10.851520 8.773993 7.117248 7.021295 39 H 6.724212 12.846245 10.430668 9.393903 9.287384 40 H 7.133652 11.637513 8.203374 9.013242 8.981622 41 H 4.950972 9.361615 5.930653 6.576045 6.580684 42 H 4.897628 6.216596 2.328348 3.293093 4.058054 43 H 3.928660 6.636079 3.886603 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025680 0.000000 10 N 15.529969 14.283891 13.518114 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440770 12 C 1.317334 2.205005 1.344339 6.793504 14.327286 13 C 3.584983 2.424883 1.438811 4.682532 12.109387 14 C 4.257839 3.347078 2.454968 3.765643 11.340365 15 C 4.254967 3.184499 2.854050 4.626843 12.020490 16 C 4.134496 3.712252 3.436636 5.564041 12.877004 17 C 4.749110 4.275682 4.388711 6.604094 13.667405 18 C 5.450804 4.460912 4.869602 6.843500 13.643402 19 C 5.510846 4.004678 4.457011 6.134492 12.876798 20 C 4.928100 3.315998 3.462440 5.029176 12.083567 21 C 5.697586 4.541632 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847142 1.338980 8.877930 23 C 8.472278 7.948352 6.828025 2.298594 7.751287 24 C 8.855689 7.977881 7.006933 1.335502 6.838937 25 C 10.274919 9.277115 8.367137 2.431781 5.371339 26 C 11.287708 10.450165 9.456430 3.706339 4.818497 27 C 12.600813 11.663969 10.719496 4.844979 3.498959 28 C 12.986800 11.832056 11.010540 5.044890 2.586936 29 C 12.123805 10.815520 10.096669 4.204395 3.501171 30 C 10.755962 9.499269 8.748326 2.823234 4.819145 31 C 14.388709 13.179074 12.390684 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863388 16.317333 33 H 2.145989 3.226834 2.126528 6.617606 14.068447 34 H 3.983027 4.116008 3.585810 5.770944 13.104871 35 H 6.248629 5.347905 5.869717 7.767657 14.315658 36 H 6.178792 4.667717 4.143033 2.546882 9.700814 37 H 9.208344 8.854736 7.679012 3.330475 7.686102 38 H 11.150029 10.519949 9.434685 4.061411 5.615878 39 H 13.408306 12.572745 11.578072 5.804613 3.479681 40 H 12.606487 11.150091 10.541201 4.841080 3.482731 41 H 10.143578 8.743520 8.100844 2.460996 5.635564 42 H 4.201726 2.489507 2.046360 4.759994 11.952188 43 H 4.001083 3.234750 2.078108 4.633786 11.900762 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456808 2.514011 0.000000 14 C 4.246339 3.199600 1.545234 0.000000 15 C 3.975992 3.591485 2.541125 1.558111 0.000000 16 C 4.075389 3.709125 3.553495 2.556856 1.394205 17 C 4.475509 4.659603 4.681339 3.820021 2.386649 18 C 4.839169 5.425067 5.063547 4.345757 2.787993 19 C 4.721555 5.320843 4.404929 3.848237 2.421364 20 C 4.267936 4.458749 3.138069 2.574808 1.390478 21 C 5.588974 4.607233 2.502138 1.470963 2.420522 22 C 6.774455 5.515129 3.577476 2.557450 3.600798 23 C 8.802210 7.211972 5.632023 4.713329 5.818727 24 C 8.976362 7.625441 5.687213 4.775501 5.737811 25 C 10.331118 9.050535 7.006574 6.141912 7.009721 26 C 11.453869 10.030388 8.120356 7.270905 8.212525 27 C 12.710719 11.349857 9.354878 8.527708 9.405486 28 C 12.952932 11.774890 9.614767 8.810470 9.558071 29 C 11.977662 10.959316 8.700515 7.910997 8.552685 30 C 10.639250 9.589169 7.361501 6.541030 7.225773 31 C 14.321876 13.182157 10.986511 10.203450 10.910224 32 H 1.077245 3.125400 4.440164 5.195410 4.718312 33 H 3.142453 1.075953 2.842159 3.313244 3.997984 34 H 4.276941 3.494613 3.789393 2.786419 2.174100 35 H 5.599554 6.363794 6.133230 5.426540 3.868461 36 H 5.836922 5.198751 2.905174 2.185690 2.663889 37 H 9.643344 7.942168 6.540323 5.656891 6.778140 38 H 11.442976 9.874571 8.158254 7.313907 8.346812 39 H 13.586671 12.140762 10.231443 9.411551 10.332899 40 H 12.352142 11.488844 9.153255 8.404745 8.925309 41 H 9.918573 9.032556 6.728682 5.932212 6.494145 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428012 1.392817 0.000000 19 C 2.799036 2.390594 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544353 4.673653 4.970587 4.261644 2.985233 22 C 4.483631 5.653726 6.070675 5.472784 4.274641 23 C 6.416461 7.610651 8.205220 7.768419 6.634527 24 C 6.528320 7.614595 7.978389 7.373228 6.280882 25 C 7.830600 8.828331 9.072790 8.406296 7.392644 26 C 8.943351 9.977857 10.316368 9.720151 8.697751 27 C 10.166168 11.138060 11.386110 10.745532 9.780229 28 C 10.405861 11.276621 11.354552 10.619443 9.736360 29 C 9.473201 10.279470 10.242690 9.435716 8.595030 30 C 8.151581 9.014722 9.045518 8.257071 7.347282 31 C 11.763816 12.586787 12.603777 11.848866 11.018760 32 H 4.720256 4.834679 5.028195 4.988402 4.798118 33 H 4.038659 5.142216 6.066011 6.018506 5.068260 34 H 1.079213 2.125609 3.391575 3.876704 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945175 4.854903 4.842415 3.895748 2.682899 37 H 7.271135 8.471727 9.144692 8.778468 7.659464 38 H 8.981323 10.084095 10.560395 10.053498 8.987983 39 H 11.042004 12.038104 12.346610 11.748964 10.772445 40 H 9.891166 10.599976 10.423629 9.551899 8.802983 41 H 7.491925 8.286516 8.203933 7.341492 6.471018 42 H 4.063080 5.009292 5.095979 4.185650 2.941320 43 H 4.396406 5.620842 6.101267 5.464862 4.166919 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008080 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315612 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746356 2.414127 30 C 5.092514 4.155521 3.786250 2.471354 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497492 7.733000 9.820071 9.943145 11.274355 33 H 4.639550 5.305563 6.696601 7.286638 8.735943 34 H 3.873575 4.589534 6.227232 6.568482 7.934445 35 H 6.003418 7.062768 9.145562 8.886992 9.920804 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188084 4.829702 2.704389 2.735942 2.159046 39 H 8.135161 6.857934 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463547 3.767301 4.058034 2.659464 2.141981 42 H 2.687639 3.876337 6.070767 5.886003 7.080067 43 H 2.820028 3.545040 5.263203 5.458866 6.780415 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430865 13.668386 13.857195 12.835656 11.514149 33 H 9.603091 10.953017 11.495491 10.789305 9.417649 34 H 8.932050 10.209897 10.589744 9.770425 8.429320 35 H 11.160112 12.184527 12.100678 10.972636 9.829765 36 H 6.236586 7.305918 7.293707 6.205077 4.908856 37 H 2.875290 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375967 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277195 9.426239 9.538234 8.525018 7.240138 43 H 7.781526 9.034993 9.399270 8.595107 7.269427 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915089 4.154028 0.000000 34 H 11.974360 5.002400 3.573590 0.000000 35 H 13.306795 5.622297 7.025659 4.250081 0.000000 36 H 8.609537 6.645367 5.405587 4.509028 5.823433 37 H 6.580792 10.678706 7.321893 6.973379 10.069482 38 H 4.567346 12.453999 9.342283 8.840959 11.432004 39 H 2.664983 14.565147 11.678396 11.017661 13.145972 40 H 2.667169 13.156276 11.406352 10.288277 11.096172 41 H 4.583888 10.745888 8.971212 7.883410 8.975153 42 H 10.860870 4.577993 3.827307 4.525933 6.130015 43 H 10.775095 5.145564 2.780062 4.436728 7.177741 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588165 2.203309 0.000000 39 H 8.303351 4.646651 2.446875 0.000000 40 H 6.528401 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785494 4.287552 4.944019 2.473010 42 H 2.671869 7.040811 8.443670 10.354533 8.865137 43 H 3.375783 6.084240 7.730551 9.851004 9.128668 41 42 43 41 H 0.000000 42 H 6.505568 0.000000 43 H 6.758623 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354716 0.0584635 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4598172398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4246159665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2536 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1689 219. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000669 -0.000000179 -0.000000500 2 9 -0.000001873 0.000002013 0.000000706 3 9 0.000000430 0.000000006 0.000000245 4 8 -0.000001409 0.000000087 -0.000000533 5 1 -0.000001435 0.000000453 -0.000000244 6 7 -0.000002255 -0.000000327 -0.000001148 7 7 -0.000001231 -0.000000403 -0.000000643 8 7 -0.000001193 -0.000000450 -0.000000985 9 7 0.000000679 -0.000000194 -0.000000067 10 7 0.000003623 -0.000000628 0.000001016 11 6 -0.000001821 -0.000000150 -0.000000795 12 6 -0.000002135 -0.000000276 -0.000001074 13 6 -0.000000697 -0.000000606 -0.000000797 14 6 -0.000000625 0.000000046 -0.000000314 15 6 -0.000000725 0.000000526 0.000000084 16 6 -0.000001231 0.000001093 0.000000336 17 6 -0.000001288 0.000001436 0.000000674 18 6 -0.000000699 0.000001635 0.000000912 19 6 -0.000000089 0.000001024 0.000000770 20 6 -0.000000108 0.000000415 0.000000179 21 6 -0.000000054 -0.000000119 -0.000000112 22 6 0.000000039 -0.000000106 -0.000000069 23 6 -0.000000110 -0.000000346 -0.000000294 24 6 0.000000640 -0.000000250 0.000000053 25 6 0.000001231 -0.000000330 0.000000262 26 6 0.000001192 -0.000000508 0.000000205 27 6 0.000001789 -0.000000497 0.000000378 28 6 0.000002481 -0.000000505 0.000000637 29 6 0.000002530 -0.000000415 0.000000774 30 6 0.000001903 -0.000000272 0.000000559 31 6 0.000003113 -0.000000570 0.000000872 32 1 -0.000001872 -0.000000083 -0.000000852 33 1 -0.000002238 -0.000000431 -0.000001269 34 1 -0.000001775 0.000001057 0.000000092 35 1 -0.000000720 0.000001966 0.000001173 36 1 0.000000458 -0.000000189 0.000000086 37 1 -0.000000310 -0.000000379 -0.000000325 38 1 0.000000684 -0.000000529 -0.000000099 39 1 0.000001771 -0.000000620 0.000000262 40 1 0.000003047 -0.000000376 0.000000981 41 1 0.000001950 -0.000000254 0.000000615 42 1 -0.000000202 -0.000000799 -0.000000676 43 1 -0.000000794 -0.000000968 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000048 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= -1.50D-11 DEPred=-3.65D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00292 0.00529 0.00625 0.01055 Eigenvalues --- 0.01184 0.01356 0.01503 0.01607 0.01839 Eigenvalues --- 0.01857 0.01879 0.01917 0.02072 0.02118 Eigenvalues --- 0.02123 0.02168 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02226 0.02248 0.02254 0.02259 Eigenvalues --- 0.02284 0.02354 0.02470 0.02493 0.02510 Eigenvalues --- 0.02594 0.03676 0.04529 0.04835 0.05364 Eigenvalues --- 0.05545 0.06391 0.06514 0.07084 0.07560 Eigenvalues --- 0.07904 0.08274 0.09211 0.11918 0.12786 Eigenvalues --- 0.15501 0.15734 0.15898 0.15963 0.15986 Eigenvalues --- 0.16003 0.16005 0.16011 0.16043 0.16099 Eigenvalues --- 0.16138 0.16884 0.19913 0.22033 0.22102 Eigenvalues --- 0.22821 0.23031 0.23278 0.23646 0.23789 Eigenvalues --- 0.23912 0.24134 0.24535 0.24884 0.25014 Eigenvalues --- 0.25105 0.25396 0.25840 0.26154 0.26543 Eigenvalues --- 0.27940 0.28809 0.32905 0.33645 0.34774 Eigenvalues --- 0.34914 0.35409 0.35489 0.35794 0.35833 Eigenvalues --- 0.35874 0.35895 0.35947 0.36087 0.36151 Eigenvalues --- 0.36345 0.36427 0.36908 0.38531 0.40197 Eigenvalues --- 0.41120 0.41364 0.42039 0.42274 0.42965 Eigenvalues --- 0.44044 0.45300 0.45453 0.46205 0.46521 Eigenvalues --- 0.46940 0.47265 0.47282 0.48282 0.49461 Eigenvalues --- 0.50364 0.52129 0.52500 0.52549 0.53503 Eigenvalues --- 0.54345 0.54804 0.55733 0.56283 0.57223 Eigenvalues --- 0.60833 0.66924 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.67366236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00179324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 -0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 -0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 -0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03582 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 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0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00508 D2 3.08216 0.00000 0.00000 0.00001 0.00001 3.08217 D3 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00001 0.00001 3.13583 D5 -2.85000 0.00000 0.00000 0.00001 0.00001 -2.84999 D6 -0.77128 0.00000 0.00000 0.00001 0.00001 -0.77126 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 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0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 -0.00000 0.00000 -0.00001 -0.00001 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94139 0.00000 0.00000 0.00001 0.00001 -2.94138 D33 -2.99288 -0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86315 -0.00000 0.00000 0.00001 0.00001 -0.86314 D36 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98867 0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24054 0.00000 0.00000 0.00001 0.00001 1.24055 D39 -0.06797 0.00000 0.00000 0.00001 0.00001 -0.06795 D40 -3.12080 -0.00000 0.00000 0.00001 0.00001 -3.12079 D41 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 D42 -1.09424 0.00000 0.00000 0.00001 0.00001 -1.09423 D43 -2.20632 0.00000 0.00000 0.00002 0.00002 -2.20630 D44 1.02404 0.00000 0.00000 0.00001 0.00001 1.02405 D45 0.09739 -0.00000 0.00000 -0.00002 -0.00002 0.09737 D46 -3.02965 0.00000 0.00000 -0.00001 -0.00001 -3.02966 D47 -1.95866 -0.00000 0.00000 -0.00003 -0.00003 -1.95869 D48 1.19749 -0.00000 0.00000 -0.00002 -0.00002 1.19747 D49 2.23055 -0.00000 0.00000 -0.00003 -0.00003 2.23052 D50 -0.89649 -0.00000 0.00000 -0.00002 -0.00002 -0.89651 D51 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08458 D52 -0.00785 -0.00000 0.00000 -0.00001 -0.00001 -0.00786 D53 -0.02890 -0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 -0.00000 -0.00000 3.04782 D55 0.04531 -0.00000 0.00000 0.00000 0.00000 0.04532 D56 3.13695 0.00000 0.00000 0.00001 0.00001 3.13695 D57 -3.00886 -0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 0.00000 0.00000 0.00000 0.00000 0.08277 D59 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D60 -0.05789 0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09430 D66 -2.99604 0.00000 0.00000 0.00001 0.00001 -2.99603 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 0.00000 0.00000 -0.00000 -0.00000 3.04672 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00001 0.00001 0.09020 D72 -3.11021 0.00000 0.00000 0.00002 0.00002 -3.11019 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 0.00001 0.00001 0.01705 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00001 -0.00001 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D79 -3.08286 -0.00000 0.00000 -0.00009 -0.00009 -3.08295 D80 0.05965 -0.00000 0.00000 -0.00009 -0.00009 0.05957 D81 0.06972 -0.00000 0.00000 -0.00009 -0.00009 0.06963 D82 -3.07095 -0.00000 0.00000 -0.00009 -0.00009 -3.07103 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13591 0.00000 0.00000 0.00001 0.00001 3.13592 D94 -0.00419 0.00000 0.00000 0.00001 0.00001 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.498507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234594 5.339240 7.762827 2 9 0 -0.205427 7.360564 1.439064 3 9 0 3.014108 10.099898 4.844383 4 8 0 2.772706 5.895581 5.090527 5 1 0 1.828474 5.707015 5.027926 6 7 0 4.863589 6.233820 1.515646 7 7 0 4.814752 8.237699 2.555523 8 7 0 4.708174 7.232070 3.451968 9 7 0 1.910343 7.712383 8.767077 10 7 0 -0.147574 9.180626 15.916510 11 6 0 4.909318 7.586621 1.414631 12 6 0 4.727085 6.049517 2.812861 13 6 0 4.453285 7.510493 4.840379 14 6 0 2.961360 7.288546 5.176007 15 6 0 2.067526 8.055122 4.155647 16 6 0 1.279249 7.344896 3.251211 17 6 0 0.549905 8.053022 2.313661 18 6 0 0.528523 9.445516 2.292538 19 6 0 1.344416 10.141773 3.162670 20 6 0 2.109330 9.440833 4.048466 21 6 0 2.608481 7.816489 6.502839 22 6 0 2.242793 7.100834 7.623245 23 6 0 1.787166 5.499171 9.375397 24 6 0 1.659717 6.842562 9.748996 25 6 0 1.274809 7.322416 11.081722 26 6 0 1.073953 6.440061 12.146221 27 6 0 0.708000 6.913918 13.392081 28 6 0 0.538657 8.287173 13.587762 29 6 0 0.739296 9.178513 12.529527 30 6 0 1.104669 8.694556 11.288359 31 6 0 0.160003 8.780469 14.873271 32 1 0 5.021875 8.105109 0.477103 33 1 0 4.642294 5.110041 3.330423 34 1 0 1.262779 6.266322 3.217939 35 1 0 -0.169742 9.935174 1.620885 36 1 0 2.621478 8.890268 6.623835 37 1 0 1.628343 4.625700 9.985655 38 1 0 1.205752 5.376094 12.013677 39 1 0 0.554284 6.228952 14.212634 40 1 0 0.607582 10.239064 12.685587 41 1 0 1.261481 9.373149 10.463339 42 1 0 4.733563 8.540432 5.025224 43 1 0 5.044033 6.844297 5.465761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073148 0.000000 3 F 5.638158 5.428218 0.000000 4 O 2.782134 4.934433 4.218429 0.000000 5 H 2.789242 4.444200 4.553772 0.964909 0.000000 6 N 6.836604 5.193297 5.426567 4.155234 4.671783 7 N 6.494174 5.217092 3.456729 4.010201 4.629794 8 N 5.318356 5.311475 3.610141 2.866551 3.619684 9 N 2.597203 7.635446 4.722929 4.190640 4.243755 10 N 9.322742 14.591519 11.551334 11.684241 11.598793 11 C 7.245996 5.119796 4.655274 4.575690 5.106899 12 C 5.587412 5.285436 4.844270 3.005171 3.664119 13 C 4.263523 5.770184 2.962476 2.344112 3.190194 14 C 3.319582 4.898823 2.831335 1.408279 1.951051 15 C 4.518371 3.609508 2.356159 2.456603 2.516272 16 C 5.028918 2.342730 3.624634 2.777411 2.478109 17 C 6.316344 1.347199 4.082469 4.160094 3.808638 18 C 7.049556 2.369414 3.621914 5.046498 4.811300 19 C 6.709558 3.620491 2.370186 4.877170 4.835346 20 C 5.534910 4.061354 1.373490 3.754300 3.870351 21 C 2.804304 5.811004 2.851134 2.389871 2.689546 22 C 1.767134 6.656225 4.160695 2.854489 2.974907 23 C 1.681117 8.391698 6.572836 4.414583 4.352632 24 C 2.556429 8.532413 6.041511 4.882301 4.858647 25 C 3.983622 9.755686 7.045848 6.338295 6.290033 26 C 4.666159 10.822539 8.394966 7.277709 7.195608 27 C 6.041407 11.996185 9.409131 8.614861 8.524738 28 C 6.745101 12.206684 9.266095 9.105696 9.032809 29 C 6.300584 11.278112 8.067538 8.381595 8.337363 30 C 4.996424 10.025193 6.866278 7.002124 6.974404 31 C 8.167276 13.513978 10.510253 10.528575 10.448001 32 H 8.276517 5.366973 5.204176 5.587885 6.054639 33 H 5.049332 5.669435 5.462759 2.685218 3.339982 34 H 4.739188 2.552919 4.517608 2.433909 1.977091 35 H 8.039085 2.581269 4.533760 6.083973 5.786029 36 H 3.749237 6.100265 2.187193 3.367797 3.648134 37 H 2.411980 9.158953 7.636745 5.185022 5.078225 38 H 4.373740 10.851359 8.774010 7.117248 7.021254 39 H 6.724214 12.846082 10.430681 9.393902 9.287349 40 H 7.133653 11.637483 8.203366 9.013243 8.981637 41 H 4.950973 9.361617 5.930644 6.576048 6.580709 42 H 4.897647 6.216611 2.328339 3.293093 4.058053 43 H 3.928697 6.636087 3.886598 2.489938 3.438739 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351392 0.000000 9 N 7.968128 6.877132 6.025691 0.000000 10 N 15.529981 14.283899 13.518136 7.583215 0.000000 11 C 1.357338 1.316997 2.077716 7.941544 15.440774 12 C 1.317333 2.205005 1.344339 6.793515 14.327309 13 C 3.584982 2.424882 1.438810 4.682549 12.109415 14 C 4.257836 3.347071 2.454966 3.765642 11.340364 15 C 4.254964 3.184491 2.854050 4.626820 12.020455 16 C 4.134510 3.712259 3.436650 5.564001 12.876938 17 C 4.749126 4.275690 4.388725 6.604045 13.667314 18 C 5.450812 4.460913 4.869611 6.843452 13.643310 19 C 5.510841 4.004667 4.457010 6.134459 12.876734 20 C 4.928088 3.315979 3.462432 5.029157 12.083534 21 C 5.697583 4.541624 3.749410 2.371710 9.903228 22 C 6.702466 5.795622 4.847152 1.338980 8.877930 23 C 8.472295 7.948364 6.828049 2.298594 7.751290 24 C 8.855700 7.977889 7.006952 1.335503 6.838938 25 C 10.274931 9.277123 8.367157 2.431781 5.371340 26 C 11.287737 10.450194 9.456473 3.706341 4.818497 27 C 12.600840 11.663996 10.719537 4.844981 3.498959 28 C 12.986813 11.832064 11.010561 5.044890 2.586936 29 C 12.123803 10.815508 10.096669 4.204393 3.501171 30 C 10.755958 9.499255 8.748322 2.823231 4.819146 31 C 14.388721 13.179082 12.390705 6.441281 1.158912 32 H 2.146007 2.092920 3.116155 8.863382 16.317330 33 H 2.145988 3.226834 2.126528 6.617624 14.068479 34 H 3.983050 4.116022 3.585831 5.770907 13.104807 35 H 6.248641 5.347911 5.869728 7.767601 14.315542 36 H 6.178784 4.667703 4.143026 2.546883 9.700813 37 H 9.208362 8.854750 7.679036 3.330476 7.686109 38 H 11.150073 10.519997 9.434748 4.061417 5.615877 39 H 13.408343 12.572784 11.578126 5.804615 3.479681 40 H 12.606473 11.150064 10.541186 4.841077 3.482732 41 H 10.143559 8.743485 8.100818 2.460990 5.635564 42 H 4.201726 2.489510 2.046360 4.760010 11.952216 43 H 4.001081 3.234752 2.078108 4.633818 11.900814 11 12 13 14 15 11 C 0.000000 12 C 2.085891 0.000000 13 C 3.456807 2.514010 0.000000 14 C 4.246332 3.199599 1.545233 0.000000 15 C 3.975983 3.591487 2.541127 1.558112 0.000000 16 C 4.075397 3.709142 3.553504 2.556856 1.394205 17 C 4.475519 4.659621 4.681348 3.820021 2.386648 18 C 4.839171 5.425077 5.063553 4.345757 2.787992 19 C 4.721543 5.320843 4.404930 3.848238 2.421364 20 C 4.267918 4.458742 3.138067 2.574809 1.390478 21 C 5.588966 4.607234 2.502140 1.470963 2.420514 22 C 6.774454 5.515140 3.577490 2.557450 3.600780 23 C 8.802220 7.211996 5.632051 4.713330 5.818701 24 C 8.976368 7.625460 5.687238 4.775501 5.737785 25 C 10.331123 9.050555 7.006600 6.141912 7.009692 26 C 11.453892 10.030429 8.120408 7.270909 8.212484 27 C 12.710740 11.349896 9.354927 8.527711 9.405444 28 C 12.952937 11.774912 9.614794 8.810470 9.558038 29 C 11.977651 10.959319 8.700517 7.910993 8.552665 30 C 10.639237 9.589171 7.361500 6.541026 7.225756 31 C 14.321880 13.182179 10.986539 10.203449 10.910190 32 H 1.077245 3.125399 4.440163 5.195401 4.718301 33 H 3.142453 1.075953 2.842158 3.313247 3.997991 34 H 4.276956 3.494639 3.789406 2.786422 2.174102 35 H 5.599562 6.363808 6.133238 5.426539 3.868460 36 H 5.836909 5.198747 2.905169 2.185689 2.663885 37 H 9.643356 7.942194 6.540351 5.656890 6.778113 38 H 11.443015 9.874629 8.158328 7.313916 8.346765 39 H 13.586702 12.140812 10.231506 9.411557 10.332851 40 H 12.352118 11.488835 9.153241 8.404738 8.925296 41 H 9.918544 9.032539 6.728654 5.932204 6.494143 42 H 3.738586 3.331553 1.083281 2.175007 2.845952 43 H 4.120782 2.787474 1.088072 2.149149 3.470172 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544340 4.673639 4.970572 4.261635 2.985229 22 C 4.483600 5.653690 6.070641 5.472761 4.274628 23 C 6.416412 7.610591 8.205164 7.768382 6.634507 24 C 6.528271 7.614533 7.978330 7.373188 6.280860 25 C 7.830545 8.828260 9.072721 8.406248 7.392618 26 C 8.943270 9.977751 10.316265 9.720083 8.697716 27 C 10.166087 11.137951 11.386003 10.745460 9.780192 28 C 10.405800 11.276538 11.354469 10.619385 9.736329 29 C 9.473165 10.279422 10.242640 9.435679 8.595010 30 C 8.151553 9.014684 9.045478 8.257041 7.347266 31 C 11.763753 12.586700 12.603688 11.848804 11.018728 32 H 4.720259 4.834685 5.028191 4.988385 4.798095 33 H 4.038679 5.142236 6.066025 6.018510 5.068259 34 H 1.079213 2.125608 3.391574 3.876705 3.388797 35 H 3.386307 2.130804 1.085567 2.170820 3.366258 36 H 3.945168 4.854894 4.842406 3.895743 2.682897 37 H 7.271082 8.471662 9.144631 8.778428 7.659443 38 H 8.981225 10.083967 10.560274 10.053419 8.987944 39 H 11.041907 12.037974 12.346483 11.748880 10.772403 40 H 9.891147 10.599950 10.423600 9.551876 8.802969 41 H 7.491924 8.286515 8.203930 7.341487 6.471014 42 H 4.063092 5.009305 5.095990 4.185656 2.941322 43 H 4.396411 5.620848 6.101271 5.464864 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378840 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794681 3.598216 2.549172 1.467846 0.000000 26 C 6.008086 4.718063 3.011878 2.500362 1.397158 27 C 7.203341 5.972437 4.393160 3.766022 2.413690 28 C 7.396070 6.315612 5.203437 4.252035 2.784405 29 C 6.455225 5.536141 4.958238 3.746357 2.414127 30 C 5.092510 4.155519 3.786253 2.471355 1.398004 31 C 8.774306 7.728006 6.606148 5.680037 4.212428 32 H 6.497482 7.732995 9.820076 9.943145 11.274354 33 H 4.639556 5.305581 6.696633 7.286665 8.735972 34 H 3.873564 4.589505 6.227182 6.568434 7.934391 35 H 6.003401 7.062728 9.145495 8.886921 9.920720 36 H 1.080653 2.084298 4.445977 3.858072 4.913699 37 H 4.824087 3.476323 1.077307 2.229679 2.932341 38 H 6.188094 4.829708 2.704387 2.735944 2.159046 39 H 8.135167 6.857937 5.044942 4.639242 3.393734 40 H 6.935333 6.176545 5.900455 4.611591 3.394762 41 H 4.463537 3.767297 4.058038 2.659464 2.141981 42 H 2.687640 3.876350 6.070793 5.886027 7.080093 43 H 2.820035 3.545066 5.263250 5.458911 6.780462 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430881 13.668398 13.857193 12.835638 11.514131 33 H 9.603141 10.953064 11.495522 10.789318 9.417658 34 H 8.931968 10.209815 10.589685 9.770392 8.429294 35 H 11.159986 12.184395 12.100574 10.972573 9.829716 36 H 6.236594 7.305923 7.293707 6.205070 4.908849 37 H 2.875291 4.205557 5.250617 5.290538 4.304284 38 H 1.080262 2.124302 3.375966 3.865498 3.398308 39 H 2.141188 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277252 9.426293 9.538262 8.525015 7.240130 43 H 7.781612 9.035075 9.399320 8.595122 7.269436 31 32 33 34 35 31 C 0.000000 32 H 15.209983 0.000000 33 H 12.915120 4.154028 0.000000 34 H 11.974298 5.002411 3.573620 0.000000 35 H 13.306683 5.622301 7.025676 4.250080 0.000000 36 H 8.609537 6.645351 5.405587 4.509022 5.823422 37 H 6.580799 10.678713 7.321927 6.973325 10.069410 38 H 4.567345 12.454030 9.342350 8.840857 11.431856 39 H 2.664983 14.565170 11.678455 11.017563 13.145815 40 H 2.667169 13.156247 11.406352 10.288261 11.096135 41 H 4.583888 10.745855 8.971203 7.883413 8.975148 42 H 10.860898 4.577995 3.827305 4.525946 6.130027 43 H 10.775146 5.145566 2.780055 4.436737 7.177746 36 37 38 39 40 36 H 0.000000 37 H 5.520389 0.000000 38 H 6.588179 2.203303 0.000000 39 H 8.303360 4.646652 2.446874 0.000000 40 H 6.528389 6.312007 4.945478 4.291354 0.000000 41 H 4.101776 4.785503 4.287552 4.944019 2.473010 42 H 2.671861 7.040838 8.443752 10.354604 8.865113 43 H 3.375782 6.084288 7.730668 9.851106 9.128660 41 42 43 41 H 0.000000 42 H 6.505526 0.000000 43 H 6.758593 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354699 0.0584637 0.0556853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4611588424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4259575618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000096 -0.000054 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2961 851. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000798 -0.000000273 -0.000000238 2 9 -0.000001869 0.000002012 0.000000727 3 9 0.000000532 0.000000070 0.000000198 4 8 -0.000001338 -0.000000241 -0.000000489 5 1 -0.000001322 0.000000548 -0.000000177 6 7 -0.000002318 -0.000000159 -0.000001180 7 7 -0.000001036 -0.000000582 -0.000000905 8 7 -0.000001377 -0.000000679 -0.000000820 9 7 0.000000754 -0.000000385 -0.000000004 10 7 0.000003661 -0.000000601 0.000001102 11 6 -0.000001779 0.000000106 -0.000001117 12 6 -0.000001974 -0.000000363 -0.000000964 13 6 -0.000000781 -0.000000741 -0.000000571 14 6 -0.000000828 0.000000363 -0.000000161 15 6 -0.000000538 0.000000387 0.000000181 16 6 -0.000001314 0.000001156 0.000000074 17 6 -0.000001405 0.000001564 0.000000480 18 6 -0.000000728 0.000001353 0.000000818 19 6 0.000000016 0.000001279 0.000000816 20 6 -0.000000333 0.000000504 0.000000360 21 6 -0.000000070 -0.000000370 -0.000000131 22 6 0.000000055 0.000000143 -0.000000081 23 6 -0.000000039 -0.000000250 -0.000000459 24 6 0.000000433 -0.000000256 0.000000207 25 6 0.000001272 -0.000000366 0.000000242 26 6 0.000001238 -0.000000507 -0.000000002 27 6 0.000001826 -0.000000468 0.000000443 28 6 0.000002523 -0.000000551 0.000000628 29 6 0.000002475 -0.000000327 0.000000766 30 6 0.000001923 -0.000000418 0.000000501 31 6 0.000003038 -0.000000587 0.000000811 32 1 -0.000001855 -0.000000102 -0.000000871 33 1 -0.000002275 -0.000000409 -0.000001213 34 1 -0.000001783 0.000001076 0.000000105 35 1 -0.000000721 0.000001961 0.000001153 36 1 0.000000458 -0.000000159 0.000000090 37 1 -0.000000259 -0.000000301 -0.000000354 38 1 0.000000737 -0.000000484 -0.000000082 39 1 0.000001809 -0.000000621 0.000000275 40 1 0.000003026 -0.000000381 0.000000977 41 1 0.000001907 -0.000000242 0.000000613 42 1 -0.000000189 -0.000000763 -0.000000664 43 1 -0.000000755 -0.000000937 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000075 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= 3.50D-11 DEPred=-2.50D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00352 0.00532 0.00625 0.01032 Eigenvalues --- 0.01182 0.01347 0.01498 0.01612 0.01839 Eigenvalues --- 0.01871 0.01873 0.01922 0.02071 0.02118 Eigenvalues --- 0.02121 0.02156 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02247 0.02254 0.02259 Eigenvalues --- 0.02283 0.02359 0.02470 0.02491 0.02509 Eigenvalues --- 0.02595 0.03655 0.04546 0.04819 0.05356 Eigenvalues --- 0.05545 0.06367 0.06520 0.07062 0.07568 Eigenvalues --- 0.07892 0.08274 0.09206 0.11911 0.12781 Eigenvalues --- 0.15337 0.15700 0.15872 0.15963 0.15984 Eigenvalues --- 0.16003 0.16005 0.16011 0.16041 0.16101 Eigenvalues --- 0.16131 0.16864 0.19896 0.21959 0.22040 Eigenvalues --- 0.22818 0.23035 0.23263 0.23643 0.23771 Eigenvalues --- 0.23895 0.24111 0.24490 0.24876 0.25017 Eigenvalues --- 0.25102 0.25373 0.25840 0.26173 0.26603 Eigenvalues --- 0.27915 0.28802 0.32883 0.33562 0.34726 Eigenvalues --- 0.34906 0.35418 0.35491 0.35792 0.35834 Eigenvalues --- 0.35873 0.35893 0.35947 0.36084 0.36147 Eigenvalues --- 0.36348 0.36430 0.36839 0.38478 0.40191 Eigenvalues --- 0.41053 0.41334 0.41887 0.42263 0.42963 Eigenvalues --- 0.44010 0.45282 0.45417 0.46208 0.46497 Eigenvalues --- 0.46956 0.47266 0.47278 0.48330 0.49458 Eigenvalues --- 0.50336 0.52078 0.52484 0.52556 0.53549 Eigenvalues --- 0.54338 0.54829 0.55806 0.56331 0.57256 Eigenvalues --- 0.60730 0.66618 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.27166782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39904 0.60096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 -0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 -0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48876 -0.00000 -0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 0.00000 2.53031 R14 2.52373 0.00000 -0.00000 0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 -0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 0.00000 2.05616 R21 2.94440 0.00000 -0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 0.00000 2.77972 R23 2.63466 0.00000 -0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 -0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 -0.00000 0.00000 -0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 -0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 -0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 -0.00000 0.00000 0.00000 2.64597 R34 2.03582 -0.00000 -0.00000 0.00000 0.00000 2.03582 R35 2.77383 -0.00000 -0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 -0.00000 0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 -0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 -0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 -0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 -0.00000 -0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 -0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 -0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 -0.00000 0.00000 -0.00000 1.91571 A6 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 0.00000 -0.00000 0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 -0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 0.00000 0.00000 -0.00000 0.00000 1.93140 A16 1.87843 -0.00000 -0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 -0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.08277 D59 3.13686 -0.00000 0.00000 -0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 -0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 0.00000 0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10123 0.00000 -0.00000 0.00000 -0.00000 -3.10123 D64 0.09162 -0.00000 -0.00000 0.00000 -0.00000 0.09162 D65 0.09430 -0.00000 -0.00000 -0.00000 -0.00000 0.09429 D66 -2.99603 -0.00000 -0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 0.00000 -0.04101 D68 3.04672 -0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 -0.00000 0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09020 0.00000 -0.00001 -0.00000 -0.00001 0.09019 D72 -3.11019 -0.00000 -0.00001 -0.00000 -0.00001 -3.11020 D73 -3.06575 0.00000 -0.00000 -0.00000 -0.00000 -3.06575 D74 0.01705 -0.00000 -0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 -0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 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-0.00419 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13913 -0.00000 -0.00000 0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.435028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234567 5.339242 7.762824 2 9 0 -0.205393 7.360592 1.439011 3 9 0 3.014099 10.099901 4.844390 4 8 0 2.772669 5.895584 5.090522 5 1 0 1.828436 5.707026 5.027919 6 7 0 4.863598 6.233803 1.515665 7 7 0 4.814771 8.237683 2.555541 8 7 0 4.708166 7.232056 3.451984 9 7 0 1.910322 7.712384 8.767077 10 7 0 -0.147534 9.180617 15.916530 11 6 0 4.909346 7.586604 1.414650 12 6 0 4.727072 6.049503 2.812878 13 6 0 4.453263 7.510483 4.840392 14 6 0 2.961333 7.288549 5.176004 15 6 0 2.067518 8.055132 4.155633 16 6 0 1.279252 7.344912 3.251182 17 6 0 0.549927 8.053044 2.313622 18 6 0 0.528554 9.445538 2.292501 19 6 0 1.344436 10.141789 3.162649 20 6 0 2.109330 9.440842 4.048457 21 6 0 2.608449 7.816491 6.502836 22 6 0 2.242765 7.100836 7.623242 23 6 0 1.787152 5.499172 9.375397 24 6 0 1.659705 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081727 26 6 0 1.074023 6.440063 12.146242 27 6 0 0.708080 6.913918 13.392106 28 6 0 0.538675 8.287168 13.587774 29 6 0 0.739243 9.178504 12.529523 30 6 0 1.104607 8.694549 11.288351 31 6 0 0.160032 8.780461 14.873288 32 1 0 5.021924 8.105089 0.477123 33 1 0 4.642261 5.110028 3.330439 34 1 0 1.262778 6.266338 3.217910 35 1 0 -0.169695 9.935201 1.620835 36 1 0 2.621444 8.890270 6.623832 37 1 0 1.628331 4.625702 9.985657 38 1 0 1.205875 5.376101 12.013708 39 1 0 0.554420 6.228955 14.212672 40 1 0 0.607481 10.239051 12.685573 41 1 0 1.261365 9.373140 10.463319 42 1 0 4.733546 8.540421 5.025237 43 1 0 5.044000 6.844286 5.465782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073180 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218430 0.000000 5 H 2.789249 4.444210 4.553772 0.964909 0.000000 6 N 6.836595 5.193285 5.426581 4.155236 4.671791 7 N 6.494167 5.217085 3.456748 4.010204 4.629803 8 N 5.318343 5.311464 3.610152 2.866551 3.619687 9 N 2.597204 7.635481 4.722926 4.190640 4.243757 10 N 9.322741 14.591587 11.551333 11.684240 11.598799 11 C 7.245991 5.119789 4.655292 4.575694 5.106910 12 C 5.587398 5.285421 4.844280 3.005170 3.664122 13 C 4.263508 5.770177 2.962482 2.344112 3.190195 14 C 3.319581 4.898823 2.831334 1.408280 1.951051 15 C 4.518383 3.609508 2.356159 2.456604 2.516276 16 C 5.028941 2.342730 3.624634 2.777412 2.478118 17 C 6.316370 1.347199 4.082469 4.160095 3.808648 18 C 7.049580 2.369414 3.621915 5.046499 4.811307 19 C 6.709575 3.620491 2.370187 4.877171 4.835350 20 C 5.534919 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811013 2.851132 2.389871 2.689543 22 C 1.767135 6.656250 4.160693 2.854488 2.974908 23 C 1.681116 8.391743 6.572833 4.414583 4.352640 24 C 2.556429 8.532458 6.041508 4.882300 4.858652 25 C 3.983621 9.755738 7.045846 6.338294 6.290038 26 C 4.666158 10.822619 8.394960 7.277708 7.195624 27 C 6.041406 11.996267 9.409126 8.614861 8.524753 28 C 6.745100 12.206745 9.266094 9.105696 9.032814 29 C 6.300583 11.278147 8.067540 8.381594 8.337359 30 C 4.996423 10.025220 6.866280 7.002122 6.974398 31 C 8.167275 13.514043 10.510252 10.528574 10.448007 32 H 8.276515 5.366968 5.204196 5.587890 6.054653 33 H 5.049313 5.669417 5.462765 2.685212 3.339979 34 H 4.739211 2.552920 4.517607 2.433908 1.977102 35 H 8.039113 2.581269 4.533760 6.083974 5.786036 36 H 3.749237 6.100270 2.187189 3.367797 3.648129 37 H 2.411980 9.159002 7.636743 5.185022 5.078234 38 H 4.373738 10.851456 8.774001 7.117247 7.021278 39 H 6.724213 12.846180 10.430674 9.393902 9.287369 40 H 7.133652 11.637501 8.203372 9.013242 8.981628 41 H 4.950973 9.361616 5.930651 6.576046 6.580694 42 H 4.897634 6.216602 2.328343 3.293093 4.058054 43 H 3.928673 6.636083 3.886600 2.489940 3.438740 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351392 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529974 14.283894 13.518122 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440772 12 C 1.317334 2.205005 1.344339 6.793507 14.327295 13 C 3.584983 2.424883 1.438810 4.682538 12.109398 14 C 4.257839 3.347076 2.454967 3.765642 11.340365 15 C 4.254967 3.184497 2.854050 4.626834 12.020477 16 C 4.134504 3.712257 3.436642 5.564025 12.876978 17 C 4.749119 4.275688 4.388717 6.604075 13.667369 18 C 5.450810 4.460914 4.869606 6.843481 13.643367 19 C 5.510845 4.004675 4.457010 6.134480 12.876774 20 C 4.928096 3.315991 3.462436 5.029169 12.083555 21 C 5.697585 4.541629 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472284 7.948356 6.828033 2.298594 7.751288 24 C 8.855693 7.977884 7.006940 1.335502 6.838937 25 C 10.274923 9.277118 8.367144 2.431781 5.371340 26 C 11.287719 10.450176 9.456446 3.706340 4.818497 27 C 12.600823 11.663979 10.719512 4.844980 3.498959 28 C 12.986805 11.832059 11.010548 5.044890 2.586936 29 C 12.123805 10.815516 10.096669 4.204394 3.501171 30 C 10.755960 9.499264 8.748324 2.823233 4.819145 31 C 14.388714 13.179078 12.390692 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317333 33 H 2.145989 3.226834 2.126528 6.617612 14.068458 34 H 3.983040 4.116016 3.585819 5.770929 13.104845 35 H 6.248636 5.347910 5.869721 7.767635 14.315613 36 H 6.178790 4.667713 4.143030 2.546883 9.700814 37 H 9.208350 8.854741 7.679020 3.330475 7.686105 38 H 11.150045 10.519967 9.434709 4.061413 5.615877 39 H 13.408320 12.572760 11.578093 5.804614 3.479681 40 H 12.606482 11.150081 10.541195 4.841079 3.482732 41 H 10.143571 8.743507 8.100833 2.460994 5.635564 42 H 4.201726 2.489508 2.046360 4.760000 11.952199 43 H 4.001083 3.234750 2.078108 4.633798 11.900782 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199600 1.545234 0.000000 15 C 3.975990 3.591486 2.541126 1.558111 0.000000 16 C 4.075395 3.709132 3.553498 2.556856 1.394205 17 C 4.475517 4.659611 4.681343 3.820021 2.386649 18 C 4.839173 5.425071 5.063549 4.345757 2.787992 19 C 4.721552 5.320843 4.404929 3.848237 2.421364 20 C 4.267930 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607234 2.502139 1.470963 2.420519 22 C 6.774455 5.515133 3.577481 2.557450 3.600792 23 C 8.802214 7.211980 5.632033 4.713329 5.818717 24 C 8.976364 7.625447 5.687222 4.775501 5.737801 25 C 10.331120 9.050542 7.006583 6.141912 7.009710 26 C 11.453878 10.030403 8.120376 7.270906 8.212509 27 C 12.710727 11.349871 9.354897 8.527709 9.405470 28 C 12.952934 11.774897 9.614777 8.810470 9.558059 29 C 11.977658 10.959316 8.700515 7.910995 8.552678 30 C 10.639246 9.589169 7.361500 6.541028 7.225767 31 C 14.321878 13.182165 10.986522 10.203450 10.910211 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276951 3.494625 3.789399 2.786420 2.174101 35 H 5.599561 6.363800 6.133233 5.426539 3.868460 36 H 5.836918 5.198750 2.905173 2.185690 2.663887 37 H 9.643348 7.942176 6.540333 5.656890 6.778130 38 H 11.442991 9.874592 8.158283 7.313910 8.346794 39 H 13.586683 12.140780 10.231467 9.411553 10.332880 40 H 12.352134 11.488840 9.153249 8.404742 8.925305 41 H 9.918563 9.032549 6.728670 5.932209 6.494145 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120781 2.787476 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799036 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544348 4.673647 4.970581 4.261641 2.985232 22 C 4.483619 5.653712 6.070663 5.472776 4.274637 23 C 6.416442 7.610628 8.205199 7.768406 6.634520 24 C 6.528301 7.614571 7.978366 7.373213 6.280874 25 C 7.830579 8.828303 9.072764 8.406278 7.392635 26 C 8.943319 9.977815 10.316328 9.720125 8.697739 27 C 10.166136 11.138017 11.386068 10.745505 9.780216 28 C 10.405837 11.276589 11.354520 10.619421 9.736349 29 C 9.473187 10.279452 10.242671 9.435703 8.595024 30 C 8.151570 9.014708 9.045504 8.257061 7.347277 31 C 11.763791 12.586753 12.603743 11.848843 11.018748 32 H 4.720261 4.834686 5.028198 4.988398 4.798111 33 H 4.038666 5.142223 6.066016 6.018507 5.068259 34 H 1.079213 2.125609 3.391574 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945171 4.854898 4.842410 3.895746 2.682898 37 H 7.271115 8.471703 9.144669 8.778453 7.659457 38 H 8.981284 10.084045 10.560348 10.053468 8.987968 39 H 11.041966 12.038053 12.346561 11.748932 10.772429 40 H 9.891159 10.599967 10.423619 9.551892 8.802980 41 H 7.491925 8.286516 8.203933 7.341492 6.471018 42 H 4.063085 5.009297 5.095983 4.185652 2.941320 43 H 4.396409 5.620845 6.101269 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766021 2.413690 28 C 7.396070 6.315612 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958236 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497489 7.732999 9.820073 9.943146 11.274356 33 H 4.639551 5.305569 6.696611 7.286647 8.735953 34 H 3.873570 4.589522 6.227211 6.568462 7.934423 35 H 6.003411 7.062753 9.145537 8.886965 9.920772 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932339 38 H 6.188088 4.829704 2.704388 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900452 4.611591 3.394762 41 H 4.463543 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876342 6.070777 5.886012 7.080077 43 H 2.820031 3.545049 5.263220 5.458882 6.780432 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430872 13.668391 13.857195 12.835650 11.514143 33 H 9.603109 10.953034 11.495502 10.789309 9.417651 34 H 8.932017 10.209863 10.589720 9.770411 8.429309 35 H 11.160063 12.184476 12.100638 10.972612 9.829747 36 H 6.236589 7.305920 7.293707 6.205074 4.908853 37 H 2.875290 4.205555 5.250612 5.290533 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277217 9.426260 9.538245 8.525017 7.240135 43 H 7.781559 9.035024 9.399288 8.595111 7.269429 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915100 4.154028 0.000000 34 H 11.974334 5.002409 3.573601 0.000000 35 H 13.306752 5.622303 7.025665 4.250080 0.000000 36 H 8.609537 6.645362 5.405587 4.509024 5.823428 37 H 6.580794 10.678709 7.321903 6.973357 10.069455 38 H 4.567346 12.454011 9.342307 8.840917 11.431946 39 H 2.664983 14.565157 11.678418 11.017621 13.145911 40 H 2.667169 13.156266 11.406351 10.288270 11.096159 41 H 4.583888 10.745877 8.971207 7.883411 8.975153 42 H 10.860881 4.577993 3.827306 4.525938 6.130019 43 H 10.775114 5.145564 2.780060 4.436732 7.177743 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588171 2.203307 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528396 6.312002 4.945478 4.291354 0.000000 41 H 4.101785 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040820 8.443702 10.354561 8.865128 43 H 3.375783 6.084256 7.730595 9.851043 9.128664 41 42 43 41 H 0.000000 42 H 6.505551 0.000000 43 H 6.758610 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354708 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602978043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250965302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000057 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2357 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2961 851. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000718 -0.000000219 -0.000000366 2 9 -0.000001867 0.000002026 0.000000744 3 9 0.000000437 0.000000023 0.000000188 4 8 -0.000001316 0.000000034 -0.000000509 5 1 -0.000001430 0.000000496 -0.000000228 6 7 -0.000002363 -0.000000180 -0.000001087 7 7 -0.000001113 -0.000000321 -0.000000821 8 7 -0.000001280 -0.000000498 -0.000000836 9 7 0.000000642 -0.000000287 0.000000187 10 7 0.000003619 -0.000000616 0.000001050 11 6 -0.000001789 -0.000000205 -0.000000889 12 6 -0.000001993 -0.000000429 -0.000001192 13 6 -0.000000724 -0.000000623 -0.000000743 14 6 -0.000000696 -0.000000064 -0.000000304 15 6 -0.000000645 0.000000499 0.000000175 16 6 -0.000001337 0.000001015 0.000000190 17 6 -0.000001317 0.000001521 0.000000568 18 6 -0.000000716 0.000001483 0.000000843 19 6 -0.000000121 0.000001167 0.000000712 20 6 -0.000000121 0.000000546 0.000000380 21 6 -0.000000031 -0.000000123 -0.000000128 22 6 -0.000000003 -0.000000151 -0.000000073 23 6 -0.000000107 -0.000000217 -0.000000266 24 6 0.000000601 -0.000000315 0.000000005 25 6 0.000001249 -0.000000393 0.000000216 26 6 0.000001214 -0.000000455 0.000000092 27 6 0.000001821 -0.000000568 0.000000339 28 6 0.000002479 -0.000000499 0.000000661 29 6 0.000002526 -0.000000373 0.000000728 30 6 0.000001913 -0.000000373 0.000000533 31 6 0.000003107 -0.000000563 0.000000880 32 1 -0.000001871 -0.000000088 -0.000000826 33 1 -0.000002240 -0.000000430 -0.000001244 34 1 -0.000001777 0.000001052 0.000000054 35 1 -0.000000701 0.000001973 0.000001184 36 1 0.000000476 -0.000000120 0.000000086 37 1 -0.000000273 -0.000000271 -0.000000400 38 1 0.000000699 -0.000000481 -0.000000077 39 1 0.000001786 -0.000000619 0.000000286 40 1 0.000003031 -0.000000359 0.000000990 41 1 0.000001931 -0.000000247 0.000000622 42 1 -0.000000195 -0.000000755 -0.000000663 43 1 -0.000000791 -0.000000997 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= -1.36D-11 DEPred=-3.44D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00329 0.00525 0.00620 0.01047 Eigenvalues --- 0.01181 0.01350 0.01501 0.01612 0.01839 Eigenvalues --- 0.01857 0.01878 0.01936 0.02073 0.02118 Eigenvalues --- 0.02122 0.02166 0.02183 0.02188 0.02216 Eigenvalues --- 0.02224 0.02226 0.02250 0.02254 0.02259 Eigenvalues --- 0.02283 0.02358 0.02470 0.02491 0.02510 Eigenvalues --- 0.02597 0.03673 0.04585 0.04836 0.05357 Eigenvalues --- 0.05542 0.06400 0.06555 0.07088 0.07508 Eigenvalues --- 0.07907 0.08273 0.09211 0.11907 0.12784 Eigenvalues --- 0.15177 0.15718 0.15887 0.15962 0.15988 Eigenvalues --- 0.16003 0.16005 0.16012 0.16044 0.16104 Eigenvalues --- 0.16135 0.16890 0.19874 0.21930 0.22038 Eigenvalues --- 0.22854 0.23042 0.23252 0.23647 0.23760 Eigenvalues --- 0.23908 0.24127 0.24505 0.24885 0.25012 Eigenvalues --- 0.25111 0.25385 0.25840 0.26184 0.26603 Eigenvalues --- 0.27935 0.28823 0.32878 0.33662 0.34747 Eigenvalues --- 0.34912 0.35415 0.35490 0.35801 0.35835 Eigenvalues --- 0.35873 0.35892 0.35949 0.36081 0.36169 Eigenvalues --- 0.36348 0.36439 0.36877 0.38435 0.40184 Eigenvalues --- 0.41038 0.41361 0.42055 0.42268 0.42966 Eigenvalues --- 0.44036 0.45268 0.45416 0.46209 0.46483 Eigenvalues --- 0.46945 0.47269 0.47275 0.48373 0.49523 Eigenvalues --- 0.50356 0.52097 0.52497 0.52634 0.53313 Eigenvalues --- 0.54286 0.54860 0.55827 0.56376 0.57238 Eigenvalues --- 0.60744 0.66868 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.75036814D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02712935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 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1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 -0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 -0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 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2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D5 -2.85000 0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77127 D7 1.30460 0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 -0.00000 0.00000 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D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08187 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94138 D33 -2.99287 -0.00000 0.00000 -0.00000 -0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 0.00000 0.00000 -0.00000 -0.00000 -0.86314 D36 -0.88918 -0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 -0.00000 0.00000 -0.00000 -0.00000 -2.98866 D38 1.24055 0.00000 0.00000 -0.00000 -0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 -0.00000 -0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95860 -0.00000 0.00000 -0.00000 -0.00000 1.95859 D42 -1.09424 -0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 -0.00000 -0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00000 -0.00000 -3.11020 D73 -3.06575 0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08290 0.00000 0.00000 0.00000 0.00000 -3.08290 D80 0.05962 0.00000 0.00000 0.00000 0.00000 0.05962 D81 0.06969 0.00000 0.00000 0.00000 0.00000 0.06969 D82 -3.07098 -0.00000 0.00000 0.00000 0.00000 -3.07098 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.205132D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234563 5.339242 7.762823 2 9 0 -0.205385 7.360592 1.439000 3 9 0 3.014094 10.099903 4.844392 4 8 0 2.772665 5.895585 5.090522 5 1 0 1.828432 5.707027 5.027918 6 7 0 4.863600 6.233801 1.515668 7 7 0 4.814772 8.237682 2.555543 8 7 0 4.708165 7.232055 3.451987 9 7 0 1.910318 7.712385 8.767077 10 7 0 -0.147527 9.180615 15.916534 11 6 0 4.909349 7.586602 1.414653 12 6 0 4.727071 6.049502 2.812881 13 6 0 4.453260 7.510483 4.840395 14 6 0 2.961328 7.288550 5.176004 15 6 0 2.067516 8.055132 4.155631 16 6 0 1.279254 7.344913 3.251177 17 6 0 0.549932 8.053045 2.313614 18 6 0 0.528558 9.445538 2.292494 19 6 0 1.344436 10.141790 3.162645 20 6 0 2.109328 9.440843 4.048456 21 6 0 2.608443 7.816492 6.502835 22 6 0 2.242760 7.100837 7.623242 23 6 0 1.787150 5.499172 9.375397 24 6 0 1.659703 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074028 6.440063 12.146244 27 6 0 0.708087 6.913918 13.392108 28 6 0 0.538679 8.287167 13.587777 29 6 0 0.739242 9.178503 12.529524 30 6 0 1.104604 8.694549 11.288352 31 6 0 0.160038 8.780459 14.873291 32 1 0 5.021928 8.105087 0.477126 33 1 0 4.642259 5.110027 3.330443 34 1 0 1.262781 6.266339 3.217904 35 1 0 -0.169689 9.935202 1.620825 36 1 0 2.621438 8.890271 6.623831 37 1 0 1.628330 4.625702 9.985657 38 1 0 1.205882 5.376101 12.013710 39 1 0 0.554431 6.228954 14.212676 40 1 0 0.607478 10.239050 12.685574 41 1 0 1.261358 9.373139 10.463319 42 1 0 4.733542 8.540422 5.025239 43 1 0 5.043995 6.844287 5.465786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073185 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444212 4.553772 0.964909 0.000000 6 N 6.836594 5.193279 5.426584 4.155235 4.671791 7 N 6.494166 5.217081 3.456752 4.010204 4.629803 8 N 5.318342 5.311460 3.610155 2.866550 3.619687 9 N 2.597204 7.635488 4.722925 4.190640 4.243758 10 N 9.322741 14.591601 11.551332 11.684241 11.598801 11 C 7.245990 5.119783 4.655296 4.575693 5.106910 12 C 5.587396 5.285417 4.844283 3.005169 3.664122 13 C 4.263507 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518385 3.609508 2.356159 2.456604 2.516276 16 C 5.028945 2.342730 3.624634 2.777412 2.478119 17 C 6.316375 1.347199 4.082469 4.160095 3.808649 18 C 7.049584 2.369414 3.621915 5.046499 4.811308 19 C 6.709577 3.620491 2.370187 4.877172 4.835351 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689543 22 C 1.767135 6.656255 4.160692 2.854488 2.974909 23 C 1.681116 8.391751 6.572832 4.414583 4.352641 24 C 2.556429 8.532466 6.041506 4.882300 4.858654 25 C 3.983621 9.755749 7.045844 6.338294 6.290040 26 C 4.666157 10.822631 8.394958 7.277708 7.195626 27 C 6.041406 11.996281 9.409125 8.614861 8.524755 28 C 6.745099 12.206758 9.266092 9.105696 9.032816 29 C 6.300583 11.278158 8.067539 8.381594 8.337361 30 C 4.996423 10.025230 6.866279 7.002122 6.974399 31 C 8.167275 13.514056 10.510251 10.528575 10.448009 32 H 8.276514 5.366962 5.204201 5.587889 6.054653 33 H 5.049310 5.669414 5.462767 2.685212 3.339978 34 H 4.739215 2.552920 4.517607 2.433908 1.977104 35 H 8.039118 2.581268 4.533760 6.083974 5.786037 36 H 3.749238 6.100272 2.187188 3.367797 3.648129 37 H 2.411980 9.159011 7.636741 5.185022 5.078236 38 H 4.373738 10.851469 8.773999 7.117247 7.021280 39 H 6.724212 12.846195 10.430672 9.393902 9.287371 40 H 7.133652 11.637512 8.203371 9.013242 8.981629 41 H 4.950973 9.361624 5.930650 6.576046 6.580694 42 H 4.897633 6.216599 2.328345 3.293093 4.058054 43 H 3.928670 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025682 0.000000 10 N 15.529972 14.283893 13.518120 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438811 4.682537 12.109394 14 C 4.257839 3.347077 2.454968 3.765642 11.340365 15 C 4.254966 3.184497 2.854049 4.626837 12.020481 16 C 4.134500 3.712254 3.436640 5.564031 12.876986 17 C 4.749115 4.275685 4.388715 6.604081 13.667380 18 C 5.450807 4.460913 4.869604 6.843487 13.643378 19 C 5.510846 4.004676 4.457011 6.134484 12.876781 20 C 4.928098 3.315993 3.462438 5.029171 12.083559 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847144 1.338980 8.877930 23 C 8.472282 7.948355 6.828031 2.298594 7.751288 24 C 8.855691 7.977883 7.006938 1.335502 6.838937 25 C 10.274921 9.277117 8.367142 2.431781 5.371340 26 C 11.287716 10.450174 9.456443 3.706339 4.818497 27 C 12.600820 11.663977 10.719508 4.844979 3.498959 28 C 12.986803 11.832058 11.010545 5.044890 2.586936 29 C 12.123804 10.815516 10.096667 4.204394 3.501171 30 C 10.755959 9.499264 8.748323 2.823233 4.819145 31 C 14.388712 13.179076 12.390690 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145989 3.226834 2.126528 6.617609 14.068455 34 H 3.983034 4.116012 3.585816 5.770934 13.104853 35 H 6.248633 5.347907 5.869720 7.767642 14.315627 36 H 6.178790 4.667714 4.143031 2.546883 9.700814 37 H 9.208347 8.854739 7.679017 3.330475 7.686104 38 H 11.150042 10.519965 9.434705 4.061413 5.615877 39 H 13.408317 12.572757 11.578089 5.804614 3.479681 40 H 12.606481 11.150081 10.541194 4.841079 3.482732 41 H 10.143571 8.743508 8.100833 2.460994 5.635564 42 H 4.201726 2.489508 2.046360 4.759999 11.952196 43 H 4.001083 3.234750 2.078108 4.633794 11.900776 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199600 1.545234 0.000000 15 C 3.975990 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475513 4.659608 4.681342 3.820021 2.386649 18 C 4.839171 5.425070 5.063548 4.345757 2.787993 19 C 4.721553 5.320844 4.404929 3.848238 2.421364 20 C 4.267932 4.458747 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515132 3.577479 2.557450 3.600793 23 C 8.802212 7.211977 5.632030 4.713329 5.818720 24 C 8.976364 7.625445 5.687219 4.775501 5.737804 25 C 10.331119 9.050539 7.006581 6.141911 7.009713 26 C 11.453876 10.030400 8.120372 7.270906 8.212512 27 C 12.710726 11.349868 9.354893 8.527709 9.405473 28 C 12.952933 11.774895 9.614773 8.810470 9.558062 29 C 11.977658 10.959315 8.700513 7.910995 8.552681 30 C 10.639246 9.589168 7.361498 6.541028 7.225770 31 C 14.321877 13.182162 10.986518 10.203450 10.910215 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599558 6.363797 6.133232 5.426539 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663888 37 H 9.643346 7.942173 6.540330 5.656890 6.778132 38 H 11.442989 9.874588 8.158278 7.313910 8.346797 39 H 13.586681 12.140776 10.231463 9.411553 10.332884 40 H 12.352134 11.488839 9.153248 8.404742 8.925308 41 H 9.918563 9.032548 6.728670 5.932209 6.494148 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544350 4.673649 4.970583 4.261642 2.985232 22 C 4.483622 5.653717 6.070666 5.472778 4.274638 23 C 6.416447 7.610634 8.205205 7.768409 6.634522 24 C 6.528306 7.614578 7.978373 7.373218 6.280876 25 C 7.830585 8.828312 9.072772 8.406283 7.392637 26 C 8.943327 9.977825 10.316337 9.720131 8.697741 27 C 10.166144 11.138028 11.386078 10.745512 9.780219 28 C 10.405844 11.276599 11.354530 10.619428 9.736352 29 C 9.473194 10.279461 10.242680 9.435709 8.595026 30 C 8.151577 9.014716 9.045511 8.257066 7.347280 31 C 11.763799 12.586764 12.603753 11.848850 11.018752 32 H 4.720258 4.834682 5.028195 4.988399 4.798113 33 H 4.038663 5.142221 6.066015 6.018507 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895747 2.682899 37 H 7.271120 8.471710 9.144675 8.778457 7.659458 38 H 8.981291 10.084055 10.560357 10.053474 8.987971 39 H 11.041974 12.038064 12.346571 11.748939 10.772433 40 H 9.891166 10.599975 10.423627 9.551897 8.802982 41 H 7.491930 8.286523 8.203940 7.341496 6.471020 42 H 4.063083 5.009295 5.095981 4.185651 2.941320 43 H 4.396408 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958236 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471354 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497490 7.732999 9.820072 9.943146 11.274355 33 H 4.639551 5.305567 6.696607 7.286644 8.735949 34 H 3.873571 4.589526 6.227217 6.568468 7.934430 35 H 6.003413 7.062757 9.145544 8.886973 9.920782 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932338 38 H 6.188088 4.829704 2.704388 2.735943 2.159046 39 H 8.135163 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900452 4.611591 3.394762 41 H 4.463543 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070774 5.886010 7.080074 43 H 2.820030 3.545046 5.263215 5.458878 6.780427 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430870 13.668390 13.857195 12.835651 11.514143 33 H 9.603104 10.953029 11.495498 10.789306 9.417649 34 H 8.932024 10.209872 10.589728 9.770418 8.429315 35 H 11.160075 12.184488 12.100650 10.972623 9.829757 36 H 6.236589 7.305920 7.293707 6.205074 4.908853 37 H 2.875290 4.205555 5.250612 5.290533 4.304278 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277213 9.426256 9.538242 8.525014 7.240133 43 H 7.781552 9.035017 9.399282 8.595107 7.269425 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915096 4.154028 0.000000 34 H 11.974343 5.002404 3.573597 0.000000 35 H 13.306765 5.622300 7.025663 4.250080 0.000000 36 H 8.609537 6.645364 5.405587 4.509025 5.823430 37 H 6.580794 10.678707 7.321899 6.973363 10.069462 38 H 4.567346 12.454009 9.342302 8.840926 11.431958 39 H 2.664983 14.565155 11.678413 11.017630 13.145924 40 H 2.667169 13.156267 11.406349 10.288276 11.096169 41 H 4.583888 10.745878 8.971206 7.883416 8.975160 42 H 10.860878 4.577993 3.827306 4.525936 6.130017 43 H 10.775108 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588170 2.203307 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528396 6.312001 4.945478 4.291354 0.000000 41 H 4.101785 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443698 10.354556 8.865126 43 H 3.375782 6.084252 7.730588 9.851035 9.128660 41 42 43 41 H 0.000000 42 H 6.505551 0.000000 43 H 6.758607 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602009014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249996260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3100 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1926 1810. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000704 -0.000000235 -0.000000414 2 9 -0.000001874 0.000002024 0.000000737 3 9 0.000000411 -0.000000007 0.000000164 4 8 -0.000001329 0.000000064 -0.000000506 5 1 -0.000001430 0.000000497 -0.000000228 6 7 -0.000002344 -0.000000203 -0.000001076 7 7 -0.000001134 -0.000000293 -0.000000830 8 7 -0.000001253 -0.000000488 -0.000000855 9 7 0.000000633 -0.000000277 0.000000181 10 7 0.000003617 -0.000000614 0.000001052 11 6 -0.000001803 -0.000000199 -0.000000840 12 6 -0.000002016 -0.000000455 -0.000001202 13 6 -0.000000737 -0.000000600 -0.000000710 14 6 -0.000000687 -0.000000104 -0.000000342 15 6 -0.000000664 0.000000560 0.000000139 16 6 -0.000001317 0.000001043 0.000000226 17 6 -0.000001316 0.000001525 0.000000607 18 6 -0.000000711 0.000001509 0.000000862 19 6 -0.000000111 0.000001097 0.000000721 20 6 -0.000000088 0.000000521 0.000000361 21 6 -0.000000024 -0.000000109 -0.000000124 22 6 0.000000024 -0.000000125 -0.000000104 23 6 -0.000000114 -0.000000207 -0.000000229 24 6 0.000000609 -0.000000306 0.000000015 25 6 0.000001251 -0.000000402 0.000000228 26 6 0.000001220 -0.000000427 0.000000072 27 6 0.000001826 -0.000000613 0.000000325 28 6 0.000002474 -0.000000492 0.000000654 29 6 0.000002531 -0.000000350 0.000000702 30 6 0.000001917 -0.000000393 0.000000535 31 6 0.000003098 -0.000000551 0.000000911 32 1 -0.000001871 -0.000000081 -0.000000833 33 1 -0.000002242 -0.000000426 -0.000001245 34 1 -0.000001775 0.000001044 0.000000063 35 1 -0.000000703 0.000001974 0.000001187 36 1 0.000000470 -0.000000132 0.000000086 37 1 -0.000000286 -0.000000298 -0.000000391 38 1 0.000000689 -0.000000489 -0.000000073 39 1 0.000001776 -0.000000619 0.000000295 40 1 0.000003032 -0.000000358 0.000000995 41 1 0.000001933 -0.000000242 0.000000629 42 1 -0.000000199 -0.000000766 -0.000000671 43 1 -0.000000782 -0.000000998 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 Trust test= 0.00D+00 RLast= 9.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00307 0.00529 0.00625 0.01049 Eigenvalues --- 0.01187 0.01346 0.01501 0.01609 0.01839 Eigenvalues --- 0.01863 0.01880 0.01919 0.02072 0.02118 Eigenvalues --- 0.02122 0.02171 0.02184 0.02188 0.02214 Eigenvalues --- 0.02224 0.02226 0.02248 0.02254 0.02259 Eigenvalues --- 0.02284 0.02356 0.02471 0.02492 0.02510 Eigenvalues --- 0.02597 0.03670 0.04596 0.04871 0.05364 Eigenvalues --- 0.05543 0.06400 0.06516 0.07110 0.07565 Eigenvalues --- 0.07899 0.08273 0.09218 0.11913 0.12788 Eigenvalues --- 0.15191 0.15735 0.15899 0.15963 0.15987 Eigenvalues --- 0.16004 0.16006 0.16012 0.16047 0.16107 Eigenvalues --- 0.16143 0.16885 0.19888 0.22022 0.22096 Eigenvalues --- 0.22856 0.23042 0.23239 0.23646 0.23774 Eigenvalues --- 0.23903 0.24139 0.24503 0.24883 0.25024 Eigenvalues --- 0.25112 0.25385 0.25839 0.26205 0.26619 Eigenvalues --- 0.27922 0.28848 0.32855 0.33488 0.34768 Eigenvalues --- 0.34918 0.35421 0.35490 0.35805 0.35834 Eigenvalues --- 0.35874 0.35895 0.35951 0.36093 0.36197 Eigenvalues --- 0.36348 0.36437 0.36896 0.38545 0.40239 Eigenvalues --- 0.41114 0.41462 0.42038 0.42300 0.42968 Eigenvalues --- 0.44033 0.45230 0.45410 0.46213 0.46502 Eigenvalues --- 0.46959 0.47270 0.47275 0.48429 0.49550 Eigenvalues --- 0.50350 0.52112 0.52519 0.52639 0.53420 Eigenvalues --- 0.54339 0.54916 0.55827 0.56421 0.57206 Eigenvalues --- 0.60748 0.66806 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.91369424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.81886319D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 -0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63467 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 -0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 -0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85095 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 -0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 0.00000 0.00000 0.00000 0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 -0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 -0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08217 D3 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13583 D5 -2.85000 0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99603 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04672 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11020 0.00000 0.00000 0.00001 0.00001 -3.11020 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 0.00000 0.00000 0.01705 D75 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08290 -0.00000 0.00000 -0.00002 -0.00002 -3.08292 D80 0.05962 -0.00000 0.00000 -0.00002 -0.00002 0.05960 D81 0.06969 -0.00000 0.00000 -0.00002 -0.00002 0.06967 D82 -3.07098 -0.00000 0.00000 -0.00002 -0.00002 -3.07100 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.527296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234578 5.339242 7.762825 2 9 0 -0.205410 7.360583 1.439035 3 9 0 3.014106 10.099900 4.844386 4 8 0 2.772684 5.895582 5.090524 5 1 0 1.828452 5.707022 5.027923 6 7 0 4.863594 6.233808 1.515657 7 7 0 4.814765 8.237688 2.555533 8 7 0 4.708170 7.232060 3.451977 9 7 0 1.910332 7.712384 8.767077 10 7 0 -0.147553 9.180619 15.916522 11 6 0 4.909336 7.586609 1.414642 12 6 0 4.727077 6.049507 2.812870 13 6 0 4.453273 7.510486 4.840387 14 6 0 2.961345 7.288548 5.176005 15 6 0 2.067522 8.055128 4.155639 16 6 0 1.279250 7.344907 3.251195 17 6 0 0.549916 8.053037 2.313640 18 6 0 0.528540 9.445530 2.292518 19 6 0 1.344428 10.141784 3.162659 20 6 0 2.109331 9.440839 4.048461 21 6 0 2.608463 7.816491 6.502837 22 6 0 2.242777 7.100836 7.623243 23 6 0 1.787158 5.499172 9.375397 24 6 0 1.659710 6.842564 9.748997 25 6 0 1.274808 7.322416 11.081725 26 6 0 1.073998 6.440063 12.146233 27 6 0 0.708050 6.913918 13.392096 28 6 0 0.538667 8.287169 13.587769 29 6 0 0.739261 9.178508 12.529523 30 6 0 1.104629 8.694552 11.288353 31 6 0 0.160018 8.780463 14.873280 32 1 0 5.021907 8.105095 0.477114 33 1 0 4.642273 5.110032 3.330432 34 1 0 1.262776 6.266332 3.217923 35 1 0 -0.169716 9.935192 1.620859 36 1 0 2.621459 8.890270 6.623832 37 1 0 1.628336 4.625702 9.985656 38 1 0 1.205831 5.376099 12.013696 39 1 0 0.554369 6.228954 14.212657 40 1 0 0.607516 10.239056 12.685577 41 1 0 1.261407 9.373144 10.463326 42 1 0 4.733554 8.540425 5.025230 43 1 0 5.044014 6.844290 5.465773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073166 0.000000 3 F 5.638157 5.428219 0.000000 4 O 2.782133 4.934435 4.218430 0.000000 5 H 2.789246 4.444206 4.553772 0.964909 0.000000 6 N 6.836599 5.193294 5.426575 4.155235 4.671789 7 N 6.494170 5.217091 3.456741 4.010204 4.629801 8 N 5.318348 5.311471 3.610147 2.866551 3.619686 9 N 2.597203 7.635465 4.722928 4.190640 4.243755 10 N 9.322741 14.591555 11.551335 11.684241 11.598796 11 C 7.245994 5.119797 4.655285 4.575693 5.106907 12 C 5.587403 5.285430 4.844276 3.005170 3.664120 13 C 4.263514 5.770181 2.962479 2.344112 3.190194 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518378 3.609508 2.356159 2.456604 2.516274 16 C 5.028931 2.342730 3.624634 2.777413 2.478115 17 C 6.316359 1.347199 4.082469 4.160095 3.808644 18 C 7.049569 2.369414 3.621915 5.046499 4.811305 19 C 6.709568 3.620491 2.370187 4.877172 4.835349 20 C 5.534915 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811008 2.851134 2.389871 2.689544 22 C 1.767135 6.656239 4.160694 2.854488 2.974907 23 C 1.681116 8.391723 6.572835 4.414583 4.352636 24 C 2.556429 8.532437 6.041509 4.882300 4.858649 25 C 3.983621 9.755714 7.045847 6.338294 6.290035 26 C 4.666157 10.822584 8.394963 7.277708 7.195616 27 C 6.041406 11.996231 9.409129 8.614860 8.524746 28 C 6.745100 12.206717 9.266096 9.105696 9.032811 29 C 6.300583 11.278128 8.067541 8.381594 8.337360 30 C 4.996423 10.025205 6.866281 7.002123 6.974399 31 C 8.167275 13.514013 10.510254 10.528575 10.448004 32 H 8.276517 5.366976 5.204189 5.587888 6.054648 33 H 5.049320 5.669426 5.462762 2.685214 3.339979 34 H 4.739201 2.552919 4.517607 2.433909 1.977098 35 H 8.039101 2.581268 4.533760 6.083974 5.786033 36 H 3.749238 6.100267 2.187191 3.367797 3.648131 37 H 2.411980 9.158980 7.636744 5.185021 5.078230 38 H 4.373738 10.851416 8.774004 7.117247 7.021267 39 H 6.724212 12.846138 10.430677 9.393901 9.287360 40 H 7.133653 11.637489 8.203372 9.013243 8.981630 41 H 4.950973 9.361612 5.930650 6.576047 6.580699 42 H 4.897640 6.216606 2.328340 3.293093 4.058053 43 H 3.928683 6.636086 3.886598 2.489939 3.438740 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968127 6.877133 6.025687 0.000000 10 N 15.529978 14.283898 13.518129 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440775 12 C 1.317334 2.205005 1.344339 6.793511 14.327301 13 C 3.584983 2.424883 1.438811 4.682543 12.109406 14 C 4.257838 3.347075 2.454967 3.765643 11.340365 15 C 4.254966 3.184496 2.854050 4.626829 12.020468 16 C 4.134509 3.712260 3.436647 5.564015 12.876961 17 C 4.749125 4.275692 4.388722 6.604061 13.667344 18 C 5.450814 4.460917 4.869609 6.843468 13.643341 19 C 5.510846 4.004675 4.457012 6.134471 12.876757 20 C 4.928094 3.315988 3.462435 5.029164 12.083547 21 C 5.697584 4.541628 3.749410 2.371710 9.903229 22 C 6.702465 5.795623 4.847148 1.338980 8.877930 23 C 8.472288 7.948360 6.828039 2.298594 7.751288 24 C 8.855696 7.977887 7.006945 1.335502 6.838937 25 C 10.274926 9.277121 8.367150 2.431781 5.371340 26 C 11.287725 10.450184 9.456456 3.706340 4.818497 27 C 12.600830 11.663986 10.719522 4.844980 3.498959 28 C 12.986808 11.832063 11.010554 5.044890 2.586936 29 C 12.123805 10.815515 10.096670 4.204394 3.501171 30 C 10.755960 9.499262 8.748325 2.823233 4.819146 31 C 14.388718 13.179081 12.390699 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317334 33 H 2.145989 3.226834 2.126528 6.617616 14.068467 34 H 3.983046 4.116021 3.585826 5.770919 13.104828 35 H 6.248642 5.347914 5.869726 7.767619 14.315581 36 H 6.178788 4.667710 4.143029 2.546883 9.700815 37 H 9.208354 8.854745 7.679026 3.330475 7.686106 38 H 11.150055 10.519979 9.434723 4.061414 5.615877 39 H 13.408328 12.572770 11.578106 5.804614 3.479681 40 H 12.606480 11.150077 10.541193 4.841078 3.482732 41 H 10.143568 8.743501 8.100829 2.460993 5.635564 42 H 4.201726 2.489508 2.046360 4.760005 11.952208 43 H 4.001082 3.234751 2.078108 4.633807 11.900796 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246336 3.199599 1.545233 0.000000 15 C 3.975989 3.591487 2.541126 1.558112 0.000000 16 C 4.075399 3.709137 3.553501 2.556856 1.394205 17 C 4.475522 4.659617 4.681346 3.820022 2.386649 18 C 4.839177 5.425076 5.063552 4.345757 2.787992 19 C 4.721552 5.320845 4.404930 3.848238 2.421364 20 C 4.267927 4.458745 3.138068 2.574809 1.390478 21 C 5.588971 4.607234 2.502140 1.470963 2.420517 22 C 6.774455 5.515136 3.577485 2.557450 3.600787 23 C 8.802217 7.211986 5.632040 4.713329 5.818710 24 C 8.976366 7.625453 5.687229 4.775501 5.737794 25 C 10.331122 9.050547 7.006590 6.141912 7.009702 26 C 11.453884 10.030413 8.120388 7.270907 8.212498 27 C 12.710733 11.349881 9.354909 8.527710 9.405459 28 C 12.952937 11.774903 9.614784 8.810470 9.558050 29 C 11.977657 10.959319 8.700517 7.910995 8.552672 30 C 10.639244 9.589171 7.361501 6.541027 7.225762 31 C 14.321881 13.182171 10.986530 10.203450 10.910202 32 H 1.077245 3.125400 4.440164 5.195406 4.718308 33 H 3.142453 1.075953 2.842158 3.313245 3.997987 34 H 4.276956 3.494633 3.789403 2.786421 2.174101 35 H 5.599566 6.363805 6.133236 5.426540 3.868460 36 H 5.836915 5.198749 2.905172 2.185690 2.663886 37 H 9.643351 7.942183 6.540340 5.656890 6.778122 38 H 11.443000 9.874606 8.158300 7.313912 8.346782 39 H 13.586691 12.140792 10.231482 9.411554 10.332868 40 H 12.352130 11.488839 9.153248 8.404741 8.925301 41 H 9.918557 9.032546 6.728666 5.932208 6.494143 42 H 3.738585 3.331554 1.083281 2.175007 2.845950 43 H 4.120782 2.787476 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544344 4.673643 4.970577 4.261638 2.985230 22 C 4.483610 5.653702 6.070653 5.472769 4.274633 23 C 6.416429 7.610611 8.205183 7.768395 6.634514 24 C 6.528287 7.614554 7.978350 7.373202 6.280868 25 C 7.830564 8.828284 9.072744 8.406265 7.392628 26 C 8.943298 9.977788 10.316301 9.720107 8.697729 27 C 10.166115 11.137988 11.386040 10.745486 9.780206 28 C 10.405820 11.276566 11.354497 10.619405 9.736341 29 C 9.473176 10.279437 10.242655 9.435692 8.595018 30 C 8.151561 9.014695 9.045490 8.257051 7.347272 31 C 11.763774 12.586729 12.603718 11.848826 11.018740 32 H 4.720264 4.834691 5.028201 4.988397 4.798107 33 H 4.038672 5.142230 6.066021 6.018509 5.068259 34 H 1.079213 2.125608 3.391574 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366258 36 H 3.945169 4.854895 4.842407 3.895744 2.682897 37 H 7.271100 8.471685 9.144652 8.778442 7.659450 38 H 8.981259 10.084012 10.560317 10.053448 8.987958 39 H 11.041941 12.038020 12.346528 11.748910 10.772418 40 H 9.891152 10.599956 10.423607 9.551883 8.802975 41 H 7.491922 8.286512 8.203928 7.341488 6.471016 42 H 4.063088 5.009301 5.095986 4.185653 2.941321 43 H 4.396411 5.620848 6.101271 5.464864 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378840 0.000000 23 C 3.781020 2.417221 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794681 3.598216 2.549171 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500361 1.397158 27 C 7.203339 5.972436 4.393159 3.766021 2.413690 28 C 7.396071 6.315611 5.203435 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471354 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497487 7.732998 9.820075 9.943147 11.274356 33 H 4.639553 5.305573 6.696619 7.286653 8.735960 34 H 3.873567 4.589514 6.227198 6.568450 7.934408 35 H 6.003406 7.062741 9.145518 8.886945 9.920748 36 H 1.080653 2.084297 4.445977 3.858072 4.913699 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188090 4.829705 2.704387 2.735943 2.159046 39 H 8.135165 6.857935 5.044942 4.639241 3.393734 40 H 6.935336 6.176546 5.900453 4.611591 3.394762 41 H 4.463542 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876346 6.070784 5.886019 7.080084 43 H 2.820033 3.545056 5.263232 5.458894 6.780445 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430875 13.668395 13.857196 12.835647 11.514140 33 H 9.603120 10.953045 11.495510 10.789313 9.417654 34 H 8.931996 10.209842 10.589704 9.770401 8.429300 35 H 11.160030 12.184441 12.100609 10.972592 9.829730 36 H 6.236591 7.305922 7.293708 6.205074 4.908853 37 H 2.875289 4.205555 5.250613 5.290534 4.304280 38 H 1.080262 2.124303 3.375966 3.865498 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277231 9.426274 9.538254 8.525018 7.240135 43 H 7.781580 9.035044 9.399302 8.595117 7.269433 31 32 33 34 35 31 C 0.000000 32 H 15.209987 0.000000 33 H 12.915108 4.154028 0.000000 34 H 11.974318 5.002413 3.573609 0.000000 35 H 13.306720 5.622308 7.025670 4.250080 0.000000 36 H 8.609538 6.645359 5.405587 4.509023 5.823424 37 H 6.580795 10.678711 7.321912 6.973343 10.069434 38 H 4.567345 12.454018 9.342322 8.840892 11.431908 39 H 2.664983 14.565162 11.678431 11.017596 13.145870 40 H 2.667170 13.156261 11.406352 10.288264 11.096144 41 H 4.583888 10.745871 8.971206 7.883409 8.975146 42 H 10.860890 4.577993 3.827306 4.525942 6.130022 43 H 10.775128 5.145565 2.780059 4.436736 7.177745 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588173 2.203304 0.000000 39 H 8.303357 4.646650 2.446875 0.000000 40 H 6.528395 6.312003 4.945478 4.291354 0.000000 41 H 4.101782 4.785499 4.287552 4.944019 2.473010 42 H 2.671865 7.040827 8.443722 10.354578 8.865125 43 H 3.375782 6.084269 7.730623 9.851068 9.128665 41 42 43 41 H 0.000000 42 H 6.505544 0.000000 43 H 6.758606 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354702 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4605478783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4253466054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000025 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2877 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2768 97. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000718 -0.000000176 -0.000000380 2 9 -0.000001858 0.000002032 0.000000743 3 9 0.000000453 0.000000034 0.000000208 4 8 -0.000001310 0.000000017 -0.000000510 5 1 -0.000001450 0.000000470 -0.000000227 6 7 -0.000002324 -0.000000205 -0.000001159 7 7 -0.000001129 -0.000000471 -0.000000684 8 7 -0.000001290 -0.000000531 -0.000000860 9 7 0.000000718 -0.000000183 -0.000000056 10 7 0.000003646 -0.000000635 0.000001013 11 6 -0.000001785 -0.000000174 -0.000000969 12 6 -0.000002023 -0.000000253 -0.000001075 13 6 -0.000000696 -0.000000670 -0.000000804 14 6 -0.000000706 0.000000147 -0.000000274 15 6 -0.000000701 0.000000439 0.000000093 16 6 -0.000001284 0.000001085 0.000000227 17 6 -0.000001310 0.000001552 0.000000586 18 6 -0.000000679 0.000001540 0.000000887 19 6 -0.000000114 0.000000972 0.000000717 20 6 -0.000000197 0.000000567 0.000000327 21 6 -0.000000062 -0.000000209 -0.000000058 22 6 0.000000022 -0.000000087 -0.000000110 23 6 -0.000000082 -0.000000373 -0.000000362 24 6 0.000000571 -0.000000292 0.000000063 25 6 0.000001236 -0.000000316 0.000000259 26 6 0.000001186 -0.000000523 0.000000234 27 6 0.000001804 -0.000000436 0.000000409 28 6 0.000002493 -0.000000536 0.000000641 29 6 0.000002500 -0.000000431 0.000000800 30 6 0.000001887 -0.000000258 0.000000562 31 6 0.000003102 -0.000000573 0.000000837 32 1 -0.000001863 -0.000000083 -0.000000851 33 1 -0.000002245 -0.000000438 -0.000001247 34 1 -0.000001772 0.000001079 0.000000066 35 1 -0.000000689 0.000001962 0.000001180 36 1 0.000000473 -0.000000153 0.000000082 37 1 -0.000000288 -0.000000364 -0.000000316 38 1 0.000000721 -0.000000533 -0.000000095 39 1 0.000001801 -0.000000610 0.000000257 40 1 0.000003032 -0.000000378 0.000000974 41 1 0.000001929 -0.000000250 0.000000600 42 1 -0.000000206 -0.000000784 -0.000000658 43 1 -0.000000794 -0.000000973 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000033 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -3.14D-11 DEPred=-2.53D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00344 0.00527 0.00623 0.01034 Eigenvalues --- 0.01184 0.01341 0.01504 0.01613 0.01839 Eigenvalues --- 0.01868 0.01878 0.01926 0.02071 0.02118 Eigenvalues --- 0.02122 0.02165 0.02183 0.02188 0.02212 Eigenvalues --- 0.02224 0.02226 0.02249 0.02254 0.02259 Eigenvalues --- 0.02284 0.02360 0.02471 0.02491 0.02510 Eigenvalues --- 0.02600 0.03663 0.04615 0.04865 0.05362 Eigenvalues --- 0.05544 0.06393 0.06531 0.07110 0.07567 Eigenvalues --- 0.07904 0.08273 0.09212 0.11894 0.12784 Eigenvalues --- 0.15103 0.15710 0.15882 0.15960 0.15987 Eigenvalues --- 0.16003 0.16006 0.16012 0.16047 0.16107 Eigenvalues --- 0.16135 0.16888 0.19858 0.21965 0.22043 Eigenvalues --- 0.22853 0.23048 0.23221 0.23645 0.23751 Eigenvalues --- 0.23888 0.24127 0.24492 0.24885 0.25023 Eigenvalues --- 0.25111 0.25379 0.25839 0.26215 0.26628 Eigenvalues --- 0.27933 0.28860 0.32880 0.33614 0.34737 Eigenvalues --- 0.34916 0.35416 0.35491 0.35799 0.35838 Eigenvalues --- 0.35872 0.35892 0.35950 0.36095 0.36191 Eigenvalues --- 0.36350 0.36447 0.36857 0.38542 0.40209 Eigenvalues --- 0.41106 0.41383 0.42030 0.42309 0.42968 Eigenvalues --- 0.44018 0.45228 0.45390 0.46215 0.46496 Eigenvalues --- 0.46961 0.47273 0.47275 0.48432 0.49570 Eigenvalues --- 0.50353 0.52099 0.52515 0.52642 0.53372 Eigenvalues --- 0.54392 0.54920 0.55839 0.56435 0.57204 Eigenvalues --- 0.60693 0.66702 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.59383894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.87969169D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63467 -0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 -0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85095 0.00000 0.00000 0.00001 0.00001 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 -0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 -0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 0.00000 0.00000 -0.00000 -0.00000 2.23108 A52 1.99504 -0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08217 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00001 -0.00001 -0.77127 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 -0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08186 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94139 D33 -2.99287 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86315 D36 -0.88918 -0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24054 D39 -0.06796 -0.00000 0.00000 -0.00001 -0.00001 -0.06796 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12080 D41 1.95860 -0.00000 0.00000 -0.00001 -0.00001 1.95859 D42 -1.09423 -0.00000 0.00000 -0.00001 -0.00001 -1.09424 D43 -2.20631 -0.00000 0.00000 -0.00001 -0.00001 -2.20631 D44 1.02405 -0.00000 0.00000 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D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04672 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04701 D71 0.09019 0.00000 0.00000 -0.00001 -0.00001 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00001 -0.00001 -3.11021 D73 -3.06575 0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01705 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08292 0.00000 0.00000 0.00005 0.00005 -3.08287 D80 0.05960 0.00000 0.00000 0.00005 0.00005 0.05964 D81 0.06967 0.00000 0.00000 0.00005 0.00005 0.06972 D82 -3.07100 0.00000 0.00000 0.00005 0.00005 -3.07095 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13426 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.625209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234553 5.339242 7.762822 2 9 0 -0.205378 7.360605 1.438989 3 9 0 3.014098 10.099903 4.844395 4 8 0 2.772654 5.895585 5.090520 5 1 0 1.828420 5.707031 5.027915 6 7 0 4.863598 6.233795 1.515671 7 7 0 4.814777 8.237676 2.555547 8 7 0 4.708163 7.232049 3.451990 9 7 0 1.910314 7.712385 8.767077 10 7 0 -0.147518 9.180613 15.916538 11 6 0 4.909354 7.586596 1.414657 12 6 0 4.727065 6.049496 2.812884 13 6 0 4.453256 7.510477 4.840398 14 6 0 2.961323 7.288549 5.176004 15 6 0 2.067516 8.055136 4.155629 16 6 0 1.279255 7.344920 3.251171 17 6 0 0.549938 8.053055 2.313607 18 6 0 0.528569 9.445548 2.292486 19 6 0 1.344447 10.141796 3.162641 20 6 0 2.109333 9.440847 4.048455 21 6 0 2.608438 7.816492 6.502835 22 6 0 2.242753 7.100837 7.623241 23 6 0 1.787142 5.499172 9.375397 24 6 0 1.659699 6.842563 9.748998 25 6 0 1.274806 7.322415 11.081729 26 6 0 1.074058 6.440065 12.146252 27 6 0 0.708119 6.913919 13.392118 28 6 0 0.538683 8.287165 13.587779 29 6 0 0.739214 9.178500 12.529519 30 6 0 1.104574 8.694546 11.288346 31 6 0 0.160045 8.780458 14.873294 32 1 0 5.021938 8.105081 0.477131 33 1 0 4.642247 5.110021 3.330445 34 1 0 1.262778 6.266346 3.217898 35 1 0 -0.169672 9.935214 1.620815 36 1 0 2.621435 8.890271 6.623831 37 1 0 1.628319 4.625703 9.985656 38 1 0 1.205938 5.376105 12.013724 39 1 0 0.554489 6.228958 14.212691 40 1 0 0.607428 10.239044 12.685564 41 1 0 1.261305 9.373135 10.463307 42 1 0 4.733541 8.540415 5.025243 43 1 0 5.043988 6.844278 5.465790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073191 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789252 4.444213 4.553772 0.964909 0.000000 6 N 6.836592 5.193274 5.426586 4.155235 4.671792 7 N 6.494165 5.217079 3.456756 4.010205 4.629805 8 N 5.318340 5.311458 3.610157 2.866551 3.619688 9 N 2.597204 7.635494 4.722924 4.190640 4.243759 10 N 9.322740 14.591614 11.551332 11.684241 11.598803 11 C 7.245989 5.119780 4.655299 4.575694 5.106912 12 C 5.587393 5.285413 4.844285 3.005169 3.664122 13 C 4.263504 5.770174 2.962484 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518387 3.609508 2.356160 2.456604 2.516277 16 C 5.028949 2.342730 3.624634 2.777412 2.478121 17 C 6.316380 1.347199 4.082470 4.160095 3.808650 18 C 7.049589 2.369414 3.621915 5.046499 4.811309 19 C 6.709581 3.620491 2.370187 4.877172 4.835351 20 C 5.534922 4.061354 1.373490 3.754301 3.870354 21 C 2.804305 5.811017 2.851131 2.389871 2.689543 22 C 1.767135 6.656260 4.160692 2.854488 2.974909 23 C 1.681116 8.391760 6.572832 4.414583 4.352644 24 C 2.556429 8.532475 6.041505 4.882300 4.858655 25 C 3.983621 9.755759 7.045844 6.338294 6.290041 26 C 4.666157 10.822654 8.394956 7.277708 7.195633 27 C 6.041406 11.996303 9.409123 8.614861 8.524761 28 C 6.745099 12.206770 9.266092 9.105696 9.032818 29 C 6.300583 11.278158 8.067540 8.381594 8.337358 30 C 4.996422 10.025228 6.866281 7.002122 6.974396 31 C 8.167274 13.514069 10.510251 10.528575 10.448011 32 H 8.276514 5.366959 5.204204 5.587890 6.054654 33 H 5.049307 5.669410 5.462768 2.685211 3.339977 34 H 4.739220 2.552920 4.517607 2.433907 1.977106 35 H 8.039124 2.581268 4.533760 6.083974 5.786039 36 H 3.749238 6.100273 2.187187 3.367796 3.648128 37 H 2.411981 9.159021 7.636741 5.185023 5.078239 38 H 4.373737 10.851501 8.773995 7.117247 7.021291 39 H 6.724212 12.846225 10.430670 9.393902 9.287380 40 H 7.133652 11.637504 8.203374 9.013242 8.981623 41 H 4.950972 9.361610 5.930653 6.576045 6.580686 42 H 4.897631 6.216598 2.328346 3.293093 4.058054 43 H 3.928666 6.636080 3.886602 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025681 0.000000 10 N 15.529971 14.283893 13.518118 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317333 2.205005 1.344339 6.793505 14.327289 13 C 3.584983 2.424883 1.438810 4.682535 12.109392 14 C 4.257839 3.347077 2.454968 3.765642 11.340365 15 C 4.254966 3.184498 2.854049 4.626840 12.020485 16 C 4.134498 3.712253 3.436638 5.564035 12.876994 17 C 4.749112 4.275683 4.388713 6.604087 13.667391 18 C 5.450805 4.460912 4.869603 6.843493 13.643390 19 C 5.510844 4.004676 4.457010 6.134488 12.876790 20 C 4.928098 3.315995 3.462438 5.029174 12.083564 21 C 5.697585 4.541631 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847143 1.338980 8.877930 23 C 8.472280 7.948353 6.828028 2.298594 7.751287 24 C 8.855690 7.977882 7.006935 1.335502 6.838937 25 C 10.274920 9.277116 8.367140 2.431781 5.371339 26 C 11.287711 10.450168 9.456434 3.706339 4.818497 27 C 12.600816 11.663972 10.719501 4.844979 3.498959 28 C 12.986801 11.832057 11.010543 5.044890 2.586936 29 C 12.123806 10.815520 10.096671 4.204395 3.501171 30 C 10.755962 9.499269 8.748327 2.823234 4.819145 31 C 14.388711 13.179076 12.390688 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145988 3.226834 2.126528 6.617607 14.068451 34 H 3.983031 4.116011 3.585813 5.770938 13.104861 35 H 6.248629 5.347906 5.869717 7.767650 14.315643 36 H 6.178791 4.667715 4.143032 2.546882 9.700815 37 H 9.208346 8.854738 7.679015 3.330475 7.686102 38 H 11.150032 10.519953 9.434691 4.061412 5.615877 39 H 13.408309 12.572749 11.578078 5.804613 3.479681 40 H 12.606486 11.150089 10.541202 4.841080 3.482732 41 H 10.143577 8.743518 8.100842 2.460996 5.635564 42 H 4.201726 2.489507 2.046360 4.759997 11.952193 43 H 4.001083 3.234750 2.078108 4.633790 11.900770 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199600 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075391 3.709126 3.553496 2.556856 1.394205 17 C 4.475511 4.659605 4.681341 3.820021 2.386649 18 C 4.839169 5.425067 5.063547 4.345757 2.787993 19 C 4.721552 5.320842 4.404929 3.848238 2.421364 20 C 4.267933 4.458747 3.138069 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774455 5.515130 3.577477 2.557450 3.600796 23 C 8.802211 7.211975 5.632027 4.713329 5.818723 24 C 8.976362 7.625443 5.687216 4.775501 5.737807 25 C 10.331118 9.050537 7.006578 6.141911 7.009717 26 C 11.453871 10.030393 8.120362 7.270905 8.212520 27 C 12.710721 11.349861 9.354884 8.527708 9.405481 28 C 12.952933 11.774892 9.614771 8.810470 9.558066 29 C 11.977662 10.959317 8.700517 7.910997 8.552682 30 C 10.639249 9.589170 7.361503 6.541029 7.225770 31 C 14.321877 13.182160 10.986516 10.203450 10.910220 32 H 1.077245 3.125400 4.440164 5.195409 4.718311 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276944 3.494617 3.789395 2.786419 2.174100 35 H 5.599555 6.363794 6.133231 5.426540 3.868461 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643345 7.942171 6.540327 5.656890 6.778136 38 H 11.442980 9.874576 8.158262 7.313907 8.346807 39 H 13.586674 12.140767 10.231450 9.411552 10.332893 40 H 12.352141 11.488844 9.153256 8.404744 8.925307 41 H 9.918571 9.032555 6.728682 5.932212 6.494144 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787478 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799036 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544351 4.673651 4.970585 4.261643 2.985233 22 C 4.483626 5.653721 6.070671 5.472782 4.274640 23 C 6.416453 7.610642 8.205212 7.768415 6.634525 24 C 6.528312 7.614585 7.978381 7.373223 6.280879 25 C 7.830592 8.828320 9.072781 8.406290 7.392641 26 C 8.943341 9.977844 10.316356 9.720144 8.697748 27 C 10.166158 11.138046 11.386097 10.745524 9.780225 28 C 10.405852 11.276609 11.354541 10.619436 9.736356 29 C 9.473194 10.279461 10.242681 9.435711 8.595028 30 C 8.151576 9.014715 9.045511 8.257066 7.347280 31 C 11.763807 12.586774 12.603765 11.848858 11.018756 32 H 4.720257 4.834680 5.028194 4.988399 4.798114 33 H 4.038660 5.142218 6.066012 6.018505 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945174 4.854901 4.842413 3.895748 2.682899 37 H 7.271126 8.471717 9.144683 8.778462 7.659461 38 H 8.981311 10.084080 10.560382 10.053490 8.987979 39 H 11.041992 12.038088 12.346595 11.748955 10.772441 40 H 9.891161 10.599969 10.423623 9.551895 8.802982 41 H 7.491921 8.286511 8.203929 7.341490 6.471017 42 H 4.063082 5.009294 5.095980 4.185650 2.941320 43 H 4.396407 5.620843 6.101267 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393160 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746357 2.414127 30 C 5.092514 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497490 7.732999 9.820071 9.943145 11.274355 33 H 4.639550 5.305565 6.696604 7.286640 8.735946 34 H 3.873573 4.589529 6.227223 6.568474 7.934436 35 H 6.003415 7.062762 9.145553 8.886982 9.920793 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188085 4.829703 2.704388 2.735943 2.159046 39 H 8.135162 6.857934 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876339 6.070771 5.886006 7.080071 43 H 2.820029 3.545043 5.263210 5.458872 6.780421 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430866 13.668387 13.857195 12.835654 11.514147 33 H 9.603096 10.953022 11.495495 10.789308 9.417650 34 H 8.932039 10.209885 10.589734 9.770418 8.429313 35 H 11.160097 12.184511 12.100664 10.972626 9.829757 36 H 6.236587 7.305918 7.293707 6.205077 4.908856 37 H 2.875289 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277201 9.426246 9.538239 8.525020 7.240139 43 H 7.781536 9.035003 9.399277 8.595111 7.269431 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915093 4.154028 0.000000 34 H 11.974350 5.002403 3.573593 0.000000 35 H 13.306780 5.622297 7.025660 4.250081 0.000000 36 H 8.609538 6.645365 5.405587 4.509026 5.823432 37 H 6.580792 10.678707 7.321897 6.973370 10.069472 38 H 4.567346 12.454002 9.342289 8.840946 11.431988 39 H 2.664983 14.565149 11.678402 11.017648 13.145954 40 H 2.667169 13.156274 11.406353 10.288271 11.096164 41 H 4.583888 10.745885 8.971212 7.883407 8.975149 42 H 10.860875 4.577992 3.827307 4.525934 6.130016 43 H 10.775102 5.145564 2.780062 4.436730 7.177741 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203309 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785495 4.287552 4.944019 2.473010 42 H 2.671868 7.040815 8.443679 10.354541 8.865138 43 H 3.375782 6.084247 7.730563 9.851015 9.128671 41 42 43 41 H 0.000000 42 H 6.505566 0.000000 43 H 6.758623 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354714 0.0584635 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4600566314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4248553558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000051 0.000029 -0.000017 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3311 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1194 806. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000748 -0.000000193 -0.000000279 2 9 -0.000001875 0.000002000 0.000000711 3 9 0.000000496 0.000000076 0.000000257 4 8 -0.000001348 0.000000096 -0.000000500 5 1 -0.000001434 0.000000466 -0.000000243 6 7 -0.000002339 -0.000000166 -0.000001151 7 7 -0.000001150 -0.000000384 -0.000000761 8 7 -0.000001272 -0.000000470 -0.000000963 9 7 0.000000603 -0.000000403 0.000000266 10 7 0.000003597 -0.000000587 0.000001114 11 6 -0.000001789 -0.000000183 -0.000000870 12 6 -0.000002020 -0.000000390 -0.000001016 13 6 -0.000000736 -0.000000631 -0.000000755 14 6 -0.000000699 0.000000007 -0.000000307 15 6 -0.000000579 0.000000236 0.000000289 16 6 -0.000001271 0.000001066 0.000000250 17 6 -0.000001348 0.000001364 0.000000593 18 6 -0.000000869 0.000001228 0.000000693 19 6 -0.000000155 0.000001982 0.000000671 20 6 0.000000015 0.000000157 0.000000457 21 6 -0.000000043 -0.000000111 -0.000000135 22 6 0.000000006 -0.000000201 -0.000000026 23 6 -0.000000050 -0.000000188 -0.000000380 24 6 0.000000649 -0.000000181 -0.000000101 25 6 0.000001241 -0.000000397 0.000000214 26 6 0.000001215 -0.000000429 0.000000061 27 6 0.000001791 -0.000000484 0.000000339 28 6 0.000002443 -0.000000461 0.000000799 29 6 0.000002540 -0.000000428 0.000000802 30 6 0.000001935 -0.000000409 0.000000518 31 6 0.000003185 -0.000000672 0.000000601 32 1 -0.000001875 -0.000000083 -0.000000838 33 1 -0.000002241 -0.000000444 -0.000001256 34 1 -0.000001786 0.000001070 0.000000058 35 1 -0.000000725 0.000002013 0.000001172 36 1 0.000000465 -0.000000173 0.000000086 37 1 -0.000000274 -0.000000229 -0.000000439 38 1 0.000000661 -0.000000468 -0.000000080 39 1 0.000001770 -0.000000620 0.000000257 40 1 0.000003049 -0.000000364 0.000000979 41 1 0.000001945 -0.000000257 0.000000651 42 1 -0.000000186 -0.000000768 -0.000000671 43 1 -0.000000792 -0.000000989 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000081 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= -1.05D-11 DEPred=-8.63D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00291 0.00518 0.00624 0.01067 Eigenvalues --- 0.01186 0.01341 0.01506 0.01611 0.01839 Eigenvalues --- 0.01866 0.01883 0.01930 0.02077 0.02118 Eigenvalues --- 0.02123 0.02181 0.02186 0.02198 0.02208 Eigenvalues --- 0.02224 0.02227 0.02251 0.02255 0.02263 Eigenvalues --- 0.02285 0.02358 0.02474 0.02494 0.02510 Eigenvalues --- 0.02604 0.03684 0.04636 0.04904 0.05374 Eigenvalues --- 0.05541 0.06412 0.06528 0.07141 0.07555 Eigenvalues --- 0.07915 0.08273 0.09215 0.12019 0.12803 Eigenvalues --- 0.15095 0.15730 0.15906 0.15963 0.15991 Eigenvalues --- 0.16003 0.16007 0.16012 0.16049 0.16107 Eigenvalues --- 0.16181 0.16915 0.19877 0.21999 0.22068 Eigenvalues --- 0.22900 0.23055 0.23240 0.23648 0.23768 Eigenvalues --- 0.23904 0.24148 0.24504 0.24884 0.25026 Eigenvalues --- 0.25111 0.25392 0.25839 0.26234 0.26633 Eigenvalues --- 0.27952 0.28900 0.32949 0.33663 0.34833 Eigenvalues --- 0.34938 0.35420 0.35492 0.35805 0.35837 Eigenvalues --- 0.35873 0.35897 0.35953 0.36099 0.36221 Eigenvalues --- 0.36349 0.36455 0.36906 0.38559 0.40170 Eigenvalues --- 0.41156 0.41307 0.42110 0.42295 0.42968 Eigenvalues --- 0.44173 0.45256 0.45546 0.46229 0.46495 Eigenvalues --- 0.46983 0.47262 0.47282 0.48584 0.49606 Eigenvalues --- 0.50376 0.52075 0.52518 0.52719 0.53306 Eigenvalues --- 0.54371 0.54943 0.55816 0.56669 0.57190 Eigenvalues --- 0.60767 0.67033 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.69331439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33195 0.66805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 -0.00000 0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 -0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 -0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 -0.00000 0.00000 -0.00000 1.82341 R6 2.66126 -0.00000 -0.00000 0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 -0.00000 0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 -0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 0.00000 2.71896 R13 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 R16 2.03570 -0.00000 -0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 -0.00000 0.00000 -0.00000 2.92007 R19 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 -0.00000 0.00000 0.00000 2.77972 R23 2.63466 -0.00000 0.00000 -0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 -0.00000 0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 -0.00000 0.00000 2.63204 R28 2.61000 0.00000 -0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R33 2.64597 -0.00000 -0.00000 0.00000 0.00000 2.64597 R34 2.03581 -0.00000 -0.00000 0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 -0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 -0.00000 0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 -0.00000 0.00000 0.00000 2.64184 R38 2.61208 -0.00000 -0.00000 0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 0.00000 0.00000 -0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 0.00000 1.78873 A4 1.78486 -0.00000 -0.00000 0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 -0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A7 2.25424 -0.00000 -0.00000 0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 -0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 -0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 0.00000 2.21931 A14 2.13920 0.00000 0.00000 -0.00000 0.00000 2.13920 A15 1.93140 -0.00000 -0.00000 0.00000 -0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 0.00000 1.87843 A17 1.91768 0.00000 -0.00000 0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A19 1.88748 0.00000 -0.00000 0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 0.00000 0.00000 -0.00000 0.00000 1.83198 A22 1.94985 -0.00000 -0.00000 -0.00000 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0.00000 2.10713 A60 2.07206 -0.00000 -0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A64 2.09802 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A66 2.09348 -0.00000 0.00000 -0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 0.00000 0.00000 -0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 A74 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D1 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 -0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 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0.00000 3.13450 D77 -3.13088 0.00000 -0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 -0.00003 -0.00000 -0.00003 -3.08291 D80 0.05964 -0.00000 -0.00003 -0.00000 -0.00003 0.05961 D81 0.06972 -0.00000 -0.00003 -0.00000 -0.00004 0.06968 D82 -3.07095 -0.00000 -0.00003 -0.00000 -0.00004 -3.07099 D83 -3.13835 0.00000 0.00000 -0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.856633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234566 5.339242 7.762824 2 9 0 -0.205387 7.360588 1.439003 3 9 0 3.014092 10.099903 4.844392 4 8 0 2.772667 5.895585 5.090522 5 1 0 1.828435 5.707026 5.027918 6 7 0 4.863600 6.233803 1.515668 7 7 0 4.814771 8.237684 2.555542 8 7 0 4.708165 7.232057 3.451986 9 7 0 1.910319 7.712385 8.767077 10 7 0 -0.147528 9.180616 15.916533 11 6 0 4.909348 7.586604 1.414652 12 6 0 4.727073 6.049504 2.812881 13 6 0 4.453261 7.510485 4.840394 14 6 0 2.961330 7.288550 5.176004 15 6 0 2.067516 8.055131 4.155632 16 6 0 1.279254 7.344911 3.251178 17 6 0 0.549930 8.053042 2.313616 18 6 0 0.528554 9.445535 2.292495 19 6 0 1.344432 10.141788 3.162646 20 6 0 2.109326 9.440842 4.048456 21 6 0 2.608444 7.816492 6.502835 22 6 0 2.242761 7.100837 7.623242 23 6 0 1.787152 5.499172 9.375397 24 6 0 1.659704 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074019 6.440062 12.146241 27 6 0 0.708077 6.913918 13.392106 28 6 0 0.538678 8.287167 13.587776 29 6 0 0.739251 9.178504 12.529526 30 6 0 1.104613 8.694550 11.288354 31 6 0 0.160037 8.780460 14.873290 32 1 0 5.021926 8.105089 0.477125 33 1 0 4.642262 5.110029 3.330442 34 1 0 1.262782 6.266336 3.217905 35 1 0 -0.169693 9.935197 1.620827 36 1 0 2.621438 8.890271 6.623831 37 1 0 1.628333 4.625702 9.985657 38 1 0 1.205866 5.376100 12.013706 39 1 0 0.554415 6.228954 14.212671 40 1 0 0.607493 10.239051 12.685577 41 1 0 1.261374 9.373141 10.463322 42 1 0 4.733542 8.540424 5.025238 43 1 0 5.043997 6.844289 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073183 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444211 4.553771 0.964909 0.000000 6 N 6.836594 5.193279 5.426584 4.155235 4.671790 7 N 6.494167 5.217081 3.456752 4.010205 4.629803 8 N 5.318342 5.311461 3.610155 2.866551 3.619687 9 N 2.597204 7.635486 4.722925 4.190640 4.243758 10 N 9.322741 14.591598 11.551331 11.684240 11.598802 11 C 7.245990 5.119783 4.655296 4.575694 5.106910 12 C 5.587396 5.285417 4.844283 3.005169 3.664121 13 C 4.263508 5.770176 2.962483 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456604 2.516276 16 C 5.028944 2.342730 3.624634 2.777412 2.478119 17 C 6.316373 1.347199 4.082469 4.160095 3.808648 18 C 7.049582 2.369414 3.621915 5.046499 4.811307 19 C 6.709577 3.620491 2.370187 4.877172 4.835351 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689544 22 C 1.767135 6.656254 4.160692 2.854488 2.974909 23 C 1.681116 8.391748 6.572832 4.414582 4.352641 24 C 2.556429 8.532464 6.041506 4.882300 4.858654 25 C 3.983621 9.755746 7.045843 6.338294 6.290040 26 C 4.666157 10.822625 8.394958 7.277708 7.195625 27 C 6.041406 11.996275 9.409124 8.614860 8.524754 28 C 6.745099 12.206756 9.266092 9.105696 9.032817 29 C 6.300583 11.278159 8.067538 8.381594 8.337362 30 C 4.996423 10.025231 6.866278 7.002123 6.974401 31 C 8.167275 13.514054 10.510250 10.528574 10.448009 32 H 8.276515 5.366963 5.204200 5.587890 6.054652 33 H 5.049311 5.669414 5.462767 2.685212 3.339978 34 H 4.739214 2.552920 4.517607 2.433908 1.977103 35 H 8.039116 2.581268 4.533760 6.083974 5.786036 36 H 3.749238 6.100272 2.187188 3.367797 3.648129 37 H 2.411980 9.159008 7.636741 5.185021 5.078236 38 H 4.373738 10.851460 8.773999 7.117247 7.021278 39 H 6.724212 12.846186 10.430672 9.393901 9.287370 40 H 7.133652 11.637515 8.203369 9.013242 8.981631 41 H 4.950973 9.361629 5.930648 6.576046 6.580698 42 H 4.897634 6.216600 2.328345 3.293093 4.058054 43 H 3.928671 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529972 14.283893 13.518120 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438811 4.682537 12.109395 14 C 4.257839 3.347076 2.454968 3.765642 11.340364 15 C 4.254966 3.184497 2.854049 4.626836 12.020480 16 C 4.134500 3.712254 3.436640 5.564029 12.876985 17 C 4.749116 4.275685 4.388715 6.604079 13.667378 18 C 5.450808 4.460913 4.869605 6.843486 13.643375 19 C 5.510846 4.004677 4.457011 6.134483 12.876779 20 C 4.928097 3.315993 3.462438 5.029170 12.083557 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472282 7.948355 6.828031 2.298594 7.751288 24 C 8.855692 7.977883 7.006938 1.335502 6.838937 25 C 10.274922 9.277117 8.367142 2.431781 5.371340 26 C 11.287717 10.450176 9.456445 3.706340 4.818497 27 C 12.600822 11.663979 10.719510 4.844979 3.498959 28 C 12.986803 11.832058 11.010546 5.044890 2.586936 29 C 12.123803 10.815514 10.096666 4.204394 3.501171 30 C 10.755959 9.499263 8.748321 2.823233 4.819145 31 C 14.388712 13.179076 12.390690 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317332 33 H 2.145989 3.226834 2.126528 6.617610 14.068455 34 H 3.983034 4.116013 3.585816 5.770933 13.104852 35 H 6.248633 5.347908 5.869720 7.767640 14.315624 36 H 6.178790 4.667714 4.143031 2.546883 9.700814 37 H 9.208348 8.854739 7.679018 3.330475 7.686105 38 H 11.150044 10.519968 9.434709 4.061414 5.615877 39 H 13.408319 12.572760 11.578092 5.804614 3.479681 40 H 12.606480 11.150079 10.541192 4.841079 3.482732 41 H 10.143569 8.743505 8.100830 2.460993 5.635564 42 H 4.201726 2.489508 2.046360 4.759999 11.952196 43 H 4.001083 3.234750 2.078108 4.633795 11.900777 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199600 1.545234 0.000000 15 C 3.975990 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475513 4.659608 4.681342 3.820021 2.386649 18 C 4.839171 5.425070 5.063549 4.345757 2.787993 19 C 4.721553 5.320844 4.404930 3.848238 2.421365 20 C 4.267932 4.458747 3.138069 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515132 3.577480 2.557450 3.600793 23 C 8.802212 7.211978 5.632031 4.713329 5.818718 24 C 8.976364 7.625446 5.687220 4.775501 5.737803 25 C 10.331119 9.050540 7.006581 6.141911 7.009712 26 C 11.453877 10.030402 8.120374 7.270906 8.212510 27 C 12.710727 11.349870 9.354895 8.527709 9.405472 28 C 12.952933 11.774895 9.614774 8.810470 9.558061 29 C 11.977657 10.959314 8.700512 7.910995 8.552681 30 C 10.639245 9.589167 7.361496 6.541028 7.225770 31 C 14.321877 13.182162 10.986519 10.203449 10.910214 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599558 6.363798 6.133233 5.426539 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663888 37 H 9.643346 7.942174 6.540330 5.656890 6.778131 38 H 11.442991 9.874591 8.158282 7.313910 8.346795 39 H 13.586683 12.140779 10.231466 9.411553 10.332882 40 H 12.352132 11.488837 9.153245 8.404742 8.925309 41 H 9.918561 9.032546 6.728666 5.932209 6.494149 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673649 4.970582 4.261642 2.985232 22 C 4.483621 5.653715 6.070665 5.472778 4.274637 23 C 6.416446 7.610632 8.205203 7.768408 6.634521 24 C 6.528305 7.614576 7.978371 7.373216 6.280875 25 C 7.830584 8.828309 9.072769 8.406282 7.392636 26 C 8.943323 9.977820 10.316332 9.720128 8.697739 27 C 10.166141 11.138023 11.386073 10.745508 9.780217 28 C 10.405843 11.276596 11.354527 10.619426 9.736351 29 C 9.473194 10.279461 10.242680 9.435709 8.595026 30 C 8.151577 9.014717 9.045512 8.257066 7.347280 31 C 11.763798 12.586761 12.603750 11.848848 11.018750 32 H 4.720258 4.834683 5.028196 4.988399 4.798112 33 H 4.038663 5.142221 6.066015 6.018508 5.068259 34 H 1.079213 2.125609 3.391575 3.876706 3.388796 35 H 3.386307 2.130804 1.085568 2.170820 3.366258 36 H 3.945173 4.854900 4.842412 3.895747 2.682899 37 H 7.271118 8.471707 9.144673 8.778456 7.659457 38 H 8.981286 10.084048 10.560350 10.053469 8.987969 39 H 11.041969 12.038058 12.346565 11.748934 10.772430 40 H 9.891168 10.599978 10.423629 9.551898 8.802983 41 H 7.491933 8.286527 8.203943 7.341498 6.471021 42 H 4.063083 5.009295 5.095982 4.185652 2.941320 43 H 4.396408 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728005 6.606147 5.680036 4.212428 32 H 6.497489 7.732999 9.820072 9.943146 11.274355 33 H 4.639551 5.305567 6.696609 7.286644 8.735950 34 H 3.873571 4.589525 6.227216 6.568467 7.934428 35 H 6.003413 7.062756 9.145541 8.886970 9.920779 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188088 4.829704 2.704388 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900453 4.611591 3.394762 41 H 4.463543 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070775 5.886010 7.080074 43 H 2.820030 3.545047 5.263217 5.458879 6.780428 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430871 13.668391 13.857194 12.835649 11.514142 33 H 9.603107 10.953031 11.495499 10.789306 9.417648 34 H 8.932021 10.209868 10.589726 9.770419 8.429316 35 H 11.160069 12.184483 12.100647 10.972624 9.829757 36 H 6.236589 7.305920 7.293707 6.205074 4.908853 37 H 2.875290 4.205555 5.250612 5.290533 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277216 9.426259 9.538243 8.525013 7.240131 43 H 7.781556 9.035021 9.399284 8.595105 7.269423 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915097 4.154028 0.000000 34 H 11.974341 5.002405 3.573597 0.000000 35 H 13.306762 5.622300 7.025663 4.250080 0.000000 36 H 8.609537 6.645363 5.405587 4.509026 5.823430 37 H 6.580794 10.678707 7.321900 6.973362 10.069460 38 H 4.567345 12.454011 9.342306 8.840920 11.431949 39 H 2.664983 14.565156 11.678416 11.017625 13.145916 40 H 2.667169 13.156265 11.406348 10.288279 11.096172 41 H 4.583888 10.745876 8.971204 7.883420 8.975165 42 H 10.860878 4.577993 3.827306 4.525936 6.130018 43 H 10.775109 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588171 2.203306 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528395 6.312002 4.945478 4.291354 0.000000 41 H 4.101784 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443703 10.354560 8.865123 43 H 3.375782 6.084253 7.730595 9.851041 9.128657 41 42 43 41 H 0.000000 42 H 6.505546 0.000000 43 H 6.758603 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354710 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602404928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250392176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000033 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2811 2564. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 97. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000688 -0.000000162 -0.000000504 2 9 -0.000001880 0.000002017 0.000000723 3 9 0.000000334 -0.000000065 0.000000108 4 8 -0.000001355 0.000000028 -0.000000506 5 1 -0.000001402 0.000000509 -0.000000226 6 7 -0.000002342 -0.000000207 -0.000001093 7 7 -0.000001138 -0.000000313 -0.000000744 8 7 -0.000001281 -0.000000499 -0.000000892 9 7 0.000000672 -0.000000167 0.000000012 10 7 0.000003627 -0.000000623 0.000001033 11 6 -0.000001790 -0.000000211 -0.000000902 12 6 -0.000002012 -0.000000410 -0.000001126 13 6 -0.000000698 -0.000000607 -0.000000758 14 6 -0.000000691 -0.000000095 -0.000000263 15 6 -0.000000726 0.000000707 0.000000062 16 6 -0.000001316 0.000001029 0.000000233 17 6 -0.000001292 0.000001540 0.000000618 18 6 -0.000000648 0.000001625 0.000000906 19 6 -0.000000071 0.000000798 0.000000788 20 6 -0.000000085 0.000000660 0.000000346 21 6 -0.000000028 -0.000000108 -0.000000113 22 6 0.000000040 -0.000000152 -0.000000134 23 6 -0.000000111 -0.000000298 -0.000000200 24 6 0.000000594 -0.000000367 0.000000104 25 6 0.000001244 -0.000000361 0.000000228 26 6 0.000001203 -0.000000502 0.000000199 27 6 0.000001824 -0.000000506 0.000000361 28 6 0.000002484 -0.000000485 0.000000626 29 6 0.000002506 -0.000000418 0.000000780 30 6 0.000001886 -0.000000274 0.000000571 31 6 0.000003107 -0.000000565 0.000000873 32 1 -0.000001868 -0.000000078 -0.000000834 33 1 -0.000002245 -0.000000424 -0.000001257 34 1 -0.000001775 0.000001039 0.000000058 35 1 -0.000000706 0.000001968 0.000001179 36 1 0.000000469 -0.000000149 0.000000082 37 1 -0.000000302 -0.000000347 -0.000000339 38 1 0.000000709 -0.000000519 -0.000000099 39 1 0.000001796 -0.000000623 0.000000274 40 1 0.000003026 -0.000000377 0.000000973 41 1 0.000001925 -0.000000245 0.000000593 42 1 -0.000000202 -0.000000772 -0.000000668 43 1 -0.000000793 -0.000000989 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000027 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= 3.77D-11 DEPred=-1.86D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00340 0.00529 0.00628 0.01025 Eigenvalues --- 0.01189 0.01335 0.01500 0.01612 0.01839 Eigenvalues --- 0.01869 0.01875 0.01938 0.02075 0.02118 Eigenvalues --- 0.02122 0.02167 0.02183 0.02188 0.02211 Eigenvalues --- 0.02224 0.02227 0.02250 0.02254 0.02260 Eigenvalues --- 0.02283 0.02362 0.02473 0.02492 0.02510 Eigenvalues --- 0.02605 0.03669 0.04634 0.04891 0.05370 Eigenvalues --- 0.05542 0.06376 0.06490 0.07133 0.07551 Eigenvalues --- 0.07886 0.08273 0.09209 0.11913 0.12788 Eigenvalues --- 0.14971 0.15712 0.15865 0.15962 0.15987 Eigenvalues --- 0.16004 0.16006 0.16013 0.16047 0.16110 Eigenvalues --- 0.16137 0.16906 0.19844 0.21964 0.22046 Eigenvalues --- 0.22827 0.23054 0.23202 0.23643 0.23705 Eigenvalues --- 0.23844 0.24131 0.24436 0.24888 0.25035 Eigenvalues --- 0.25108 0.25365 0.25839 0.26245 0.26673 Eigenvalues --- 0.27934 0.28914 0.32884 0.33628 0.34701 Eigenvalues --- 0.34921 0.35427 0.35491 0.35799 0.35839 Eigenvalues --- 0.35873 0.35894 0.35950 0.36097 0.36213 Eigenvalues --- 0.36351 0.36448 0.36878 0.38531 0.40225 Eigenvalues --- 0.40974 0.41410 0.41980 0.42282 0.42970 Eigenvalues --- 0.44031 0.45197 0.45355 0.46215 0.46528 Eigenvalues --- 0.46973 0.47271 0.47289 0.48492 0.49564 Eigenvalues --- 0.50394 0.52135 0.52510 0.52657 0.53469 Eigenvalues --- 0.54445 0.55025 0.55833 0.56574 0.57170 Eigenvalues --- 0.60664 0.66663 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.87435091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70692 0.29308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 0.00000 3.33940 R2 3.17685 0.00000 0.00000 -0.00000 0.00000 3.17685 R3 2.54584 0.00000 -0.00000 0.00000 0.00000 2.54584 R4 2.59552 -0.00000 -0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 -0.00000 -0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 -0.00000 0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 -0.00000 0.00000 2.54043 R12 2.71896 -0.00000 -0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 -0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 -0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 -0.00000 0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 0.00000 -0.00000 0.00000 2.61328 R26 2.03942 0.00000 -0.00000 0.00000 0.00000 2.03942 R27 2.63204 -0.00000 -0.00000 0.00000 0.00000 2.63204 R28 2.61000 -0.00000 -0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R30 2.57797 -0.00000 -0.00000 0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 -0.00000 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1.78873 A4 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 -0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 -0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 -0.00000 0.00000 0.00000 2.15075 A11 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 -0.00000 0.00000 0.00000 2.21931 A14 2.13920 0.00000 -0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 -0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 -0.00000 0.00000 0.00000 1.83198 A22 1.94985 0.00000 0.00000 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0.00000 0.08277 D59 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 0.00000 0.00000 -0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 -0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 -0.00000 0.00000 0.00000 0.09162 D65 0.09429 -0.00000 -0.00000 0.00000 -0.00000 0.09429 D66 -2.99604 -0.00000 -0.00000 0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 -0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 0.00000 -0.00000 0.00000 0.00000 0.09019 D72 -3.11020 0.00000 -0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 -0.00000 0.00000 0.00000 0.01704 D75 0.00333 -0.00000 0.00000 -0.00000 0.00000 0.00333 D76 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.190085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234564 5.339242 7.762823 2 9 0 -0.205387 7.360594 1.439002 3 9 0 3.014096 10.099902 4.844392 4 8 0 2.772665 5.895585 5.090522 5 1 0 1.828432 5.707027 5.027917 6 7 0 4.863598 6.233800 1.515668 7 7 0 4.814772 8.237681 2.555543 8 7 0 4.708165 7.232054 3.451986 9 7 0 1.910319 7.712385 8.767077 10 7 0 -0.147529 9.180615 15.916533 11 6 0 4.909348 7.586601 1.414653 12 6 0 4.727070 6.049501 2.812881 13 6 0 4.453260 7.510483 4.840394 14 6 0 2.961329 7.288550 5.176004 15 6 0 2.067517 8.055133 4.155632 16 6 0 1.279254 7.344913 3.251178 17 6 0 0.549931 8.053046 2.313616 18 6 0 0.528558 9.445539 2.292495 19 6 0 1.344437 10.141791 3.162646 20 6 0 2.109329 9.440844 4.048456 21 6 0 2.608445 7.816492 6.502835 22 6 0 2.242761 7.100837 7.623242 23 6 0 1.787150 5.499172 9.375397 24 6 0 1.659704 6.842564 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074030 6.440063 12.146244 27 6 0 0.708088 6.913918 13.392109 28 6 0 0.538678 8.287166 13.587776 29 6 0 0.739239 9.178503 12.529523 30 6 0 1.104601 8.694549 11.288351 31 6 0 0.160037 8.780459 14.873290 32 1 0 5.021927 8.105086 0.477125 33 1 0 4.642258 5.110026 3.330443 34 1 0 1.262780 6.266339 3.217905 35 1 0 -0.169689 9.935203 1.620827 36 1 0 2.621440 8.890271 6.623831 37 1 0 1.628329 4.625703 9.985657 38 1 0 1.205887 5.376102 12.013711 39 1 0 0.554435 6.228955 14.212676 40 1 0 0.607473 10.239049 12.685572 41 1 0 1.261354 9.373139 10.463318 42 1 0 4.733543 8.540421 5.025239 43 1 0 5.043996 6.844286 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073184 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444211 4.553771 0.964909 0.000000 6 N 6.836593 5.193279 5.426584 4.155235 4.671790 7 N 6.494166 5.217081 3.456752 4.010204 4.629803 8 N 5.318341 5.311461 3.610154 2.866550 3.619686 9 N 2.597204 7.635486 4.722925 4.190640 4.243758 10 N 9.322741 14.591598 11.551332 11.684240 11.598801 11 C 7.245989 5.119783 4.655295 4.575693 5.106909 12 C 5.587395 5.285417 4.844282 3.005169 3.664120 13 C 4.263507 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831334 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456604 2.516276 16 C 5.028944 2.342730 3.624634 2.777412 2.478118 17 C 6.316373 1.347199 4.082469 4.160095 3.808648 18 C 7.049583 2.369414 3.621915 5.046499 4.811307 19 C 6.709577 3.620492 2.370187 4.877172 4.835351 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689544 22 C 1.767135 6.656254 4.160692 2.854488 2.974909 23 C 1.681116 8.391749 6.572832 4.414582 4.352641 24 C 2.556429 8.532464 6.041506 4.882300 4.858654 25 C 3.983621 9.755746 7.045844 6.338294 6.290040 26 C 4.666157 10.822629 8.394958 7.277708 7.195626 27 C 6.041406 11.996279 9.409124 8.614860 8.524755 28 C 6.745099 12.206755 9.266092 9.105695 9.032816 29 C 6.300583 11.278154 8.067539 8.381594 8.337360 30 C 4.996423 10.025227 6.866279 7.002122 6.974399 31 C 8.167274 13.514053 10.510251 10.528574 10.448009 32 H 8.276514 5.366963 5.204200 5.587889 6.054652 33 H 5.049310 5.669414 5.462766 2.685211 3.339977 34 H 4.739214 2.552920 4.517607 2.433908 1.977103 35 H 8.039117 2.581268 4.533760 6.083974 5.786036 36 H 3.749238 6.100271 2.187188 3.367796 3.648129 37 H 2.411980 9.159009 7.636741 5.185021 5.078236 38 H 4.373738 10.851468 8.773998 7.117246 7.021281 39 H 6.724212 12.846193 10.430672 9.393901 9.287372 40 H 7.133652 11.637507 8.203371 9.013242 8.981628 41 H 4.950973 9.361620 5.930650 6.576046 6.580694 42 H 4.897633 6.216599 2.328344 3.293093 4.058054 43 H 3.928670 6.636082 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529972 14.283894 13.518120 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438810 4.682537 12.109395 14 C 4.257838 3.347076 2.454967 3.765642 11.340364 15 C 4.254965 3.184497 2.854049 4.626836 12.020480 16 C 4.134500 3.712254 3.436640 5.564029 12.876984 17 C 4.749115 4.275685 4.388715 6.604079 13.667378 18 C 5.450807 4.460913 4.869605 6.843486 13.643375 19 C 5.510846 4.004676 4.457011 6.134483 12.876780 20 C 4.928097 3.315993 3.462437 5.029171 12.083558 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472281 7.948354 6.828031 2.298594 7.751288 24 C 8.855691 7.977883 7.006938 1.335502 6.838937 25 C 10.274921 9.277117 8.367142 2.431781 5.371339 26 C 11.287715 10.450174 9.456442 3.706339 4.818496 27 C 12.600820 11.663977 10.719508 4.844979 3.498959 28 C 12.986803 11.832058 11.010546 5.044890 2.586936 29 C 12.123804 10.815517 10.096668 4.204394 3.501171 30 C 10.755960 9.499265 8.748324 2.823234 4.819145 31 C 14.388712 13.179077 12.390690 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317333 33 H 2.145989 3.226834 2.126528 6.617609 14.068455 34 H 3.983035 4.116013 3.585816 5.770933 13.104851 35 H 6.248633 5.347908 5.869720 7.767641 14.315625 36 H 6.178790 4.667714 4.143031 2.546883 9.700814 37 H 9.208347 8.854739 7.679017 3.330475 7.686104 38 H 11.150041 10.519964 9.434704 4.061413 5.615877 39 H 13.408316 12.572757 11.578088 5.804613 3.479681 40 H 12.606482 11.150083 10.541196 4.841079 3.482731 41 H 10.143572 8.743509 8.100834 2.460994 5.635563 42 H 4.201726 2.489507 2.046360 4.759999 11.952197 43 H 4.001083 3.234750 2.078108 4.633795 11.900777 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475513 4.659608 4.681342 3.820021 2.386649 18 C 4.839171 5.425070 5.063548 4.345757 2.787992 19 C 4.721553 5.320844 4.404929 3.848238 2.421365 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774454 5.515131 3.577479 2.557449 3.600793 23 C 8.802212 7.211977 5.632030 4.713329 5.818719 24 C 8.976363 7.625445 5.687220 4.775501 5.737803 25 C 10.331119 9.050539 7.006581 6.141911 7.009713 26 C 11.453876 10.030399 8.120372 7.270906 8.212512 27 C 12.710725 11.349867 9.354893 8.527708 9.405473 28 C 12.952933 11.774895 9.614774 8.810470 9.558061 29 C 11.977659 10.959315 8.700514 7.910995 8.552680 30 C 10.639246 9.589168 7.361499 6.541028 7.225769 31 C 14.321877 13.182162 10.986519 10.203449 10.910214 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599558 6.363797 6.133232 5.426539 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663887 37 H 9.643346 7.942173 6.540330 5.656889 6.778131 38 H 11.442988 9.874587 8.158277 7.313909 8.346797 39 H 13.586680 12.140775 10.231462 9.411552 10.332884 40 H 12.352135 11.488840 9.153249 8.404743 8.925307 41 H 9.918564 9.032549 6.728672 5.932210 6.494147 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390596 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673649 4.970582 4.261642 2.985232 22 C 4.483621 5.653715 6.070665 5.472778 4.274638 23 C 6.416446 7.610633 8.205203 7.768409 6.634521 24 C 6.528305 7.614576 7.978371 7.373217 6.280876 25 C 7.830583 8.828310 9.072770 8.406282 7.392637 26 C 8.943325 9.977824 10.316336 9.720131 8.697741 27 C 10.166143 11.138026 11.386077 10.745511 9.780218 28 C 10.405842 11.276596 11.354528 10.619426 9.736352 29 C 9.473191 10.279458 10.242677 9.435707 8.595026 30 C 8.151574 9.014713 9.045509 8.257064 7.347279 31 C 11.763797 12.586761 12.603751 11.848848 11.018751 32 H 4.720258 4.834682 5.028196 4.988399 4.798112 33 H 4.038663 5.142221 6.066014 6.018507 5.068259 34 H 1.079213 2.125609 3.391575 3.876706 3.388796 35 H 3.386307 2.130804 1.085568 2.170820 3.366258 36 H 3.945172 4.854899 4.842411 3.895746 2.682899 37 H 7.271118 8.471708 9.144673 8.778456 7.659458 38 H 8.981291 10.084054 10.560356 10.053474 8.987971 39 H 11.041973 12.038063 12.346570 11.748938 10.772432 40 H 9.891163 10.599972 10.423624 9.551895 8.802981 41 H 7.491927 8.286519 8.203936 7.341494 6.471020 42 H 4.063083 5.009295 5.095981 4.185651 2.941320 43 H 4.396408 5.620845 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008082 4.718061 3.011878 2.500361 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958236 3.746357 2.414127 30 C 5.092513 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728005 6.606146 5.680036 4.212428 32 H 6.497489 7.732998 9.820072 9.943145 11.274355 33 H 4.639550 5.305567 6.696607 7.286643 8.735949 34 H 3.873571 4.589525 6.227216 6.568467 7.934428 35 H 6.003413 7.062756 9.145542 8.886971 9.920780 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824086 3.476323 1.077307 2.229678 2.932338 38 H 6.188087 4.829704 2.704388 2.735943 2.159046 39 H 8.135163 6.857935 5.044942 4.639241 3.393734 40 H 6.935338 6.176547 5.900452 4.611591 3.394762 41 H 4.463544 3.767300 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070774 5.886010 7.080074 43 H 2.820030 3.545047 5.263216 5.458878 6.780428 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430870 13.668390 13.857195 12.835651 11.514144 33 H 9.603104 10.953029 11.495498 10.789307 9.417649 34 H 8.932023 10.209870 10.589726 9.770416 8.429313 35 H 11.160073 12.184487 12.100648 10.972620 9.829753 36 H 6.236589 7.305920 7.293707 6.205075 4.908854 37 H 2.875289 4.205554 5.250612 5.290532 4.304278 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277213 9.426256 9.538243 8.525016 7.240135 43 H 7.781552 9.035018 9.399284 8.595109 7.269427 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915096 4.154028 0.000000 34 H 11.974341 5.002405 3.573597 0.000000 35 H 13.306762 5.622300 7.025663 4.250080 0.000000 36 H 8.609537 6.645363 5.405586 4.509025 5.823429 37 H 6.580793 10.678707 7.321899 6.973362 10.069460 38 H 4.567345 12.454008 9.342301 8.840925 11.431957 39 H 2.664983 14.565154 11.678412 11.017628 13.145923 40 H 2.667169 13.156268 11.406350 10.288273 11.096165 41 H 4.583888 10.745879 8.971207 7.883413 8.975157 42 H 10.860879 4.577993 3.827306 4.525936 6.130017 43 H 10.775109 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588170 2.203307 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528397 6.312001 4.945478 4.291354 0.000000 41 H 4.101786 4.785497 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443697 10.354556 8.865129 43 H 3.375782 6.084252 7.730587 9.851035 9.128663 41 42 43 41 H 0.000000 42 H 6.505553 0.000000 43 H 6.758610 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602854382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250841617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2877 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2961 851. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000708 -0.000000103 -0.000000403 2 9 -0.000001897 0.000002000 0.000000708 3 9 0.000000286 -0.000000098 0.000000060 4 8 -0.000001380 0.000000016 -0.000000512 5 1 -0.000001364 0.000000520 -0.000000224 6 7 -0.000002352 -0.000000183 -0.000001073 7 7 -0.000001131 -0.000000289 -0.000000765 8 7 -0.000001281 -0.000000544 -0.000000823 9 7 0.000000716 -0.000000199 -0.000000084 10 7 0.000003628 -0.000000621 0.000001035 11 6 -0.000001786 -0.000000268 -0.000000943 12 6 -0.000001989 -0.000000391 -0.000001200 13 6 -0.000000683 -0.000000595 -0.000000731 14 6 -0.000000746 -0.000000123 -0.000000173 15 6 -0.000000666 0.000000687 0.000000116 16 6 -0.000001320 0.000001005 0.000000208 17 6 -0.000001326 0.000001467 0.000000584 18 6 -0.000000743 0.000001462 0.000000807 19 6 -0.000000018 0.000001206 0.000000833 20 6 0.000000020 0.000000572 0.000000487 21 6 -0.000000083 -0.000000120 0.000000015 22 6 0.000000053 -0.000000106 -0.000000213 23 6 -0.000000094 -0.000000315 -0.000000288 24 6 0.000000579 -0.000000397 0.000000072 25 6 0.000001253 -0.000000362 0.000000197 26 6 0.000001165 -0.000000539 0.000000280 27 6 0.000001774 -0.000000362 0.000000393 28 6 0.000002478 -0.000000476 0.000000645 29 6 0.000002504 -0.000000499 0.000000906 30 6 0.000001885 -0.000000187 0.000000628 31 6 0.000003156 -0.000000631 0.000000710 32 1 -0.000001870 -0.000000075 -0.000000833 33 1 -0.000002240 -0.000000407 -0.000001254 34 1 -0.000001774 0.000001040 0.000000050 35 1 -0.000000725 0.000001992 0.000001155 36 1 0.000000477 -0.000000196 0.000000067 37 1 -0.000000286 -0.000000330 -0.000000343 38 1 0.000000691 -0.000000528 -0.000000112 39 1 0.000001780 -0.000000620 0.000000237 40 1 0.000003061 -0.000000403 0.000000958 41 1 0.000001959 -0.000000244 0.000000582 42 1 -0.000000203 -0.000000774 -0.000000671 43 1 -0.000000801 -0.000000982 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000043 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= 2.68D-11 DEPred=-2.19D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00323 0.00517 0.00623 0.01044 Eigenvalues --- 0.01185 0.01339 0.01506 0.01615 0.01840 Eigenvalues --- 0.01867 0.01884 0.01940 0.02079 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02196 0.02207 Eigenvalues --- 0.02224 0.02227 0.02253 0.02257 0.02272 Eigenvalues --- 0.02284 0.02359 0.02475 0.02493 0.02511 Eigenvalues --- 0.02608 0.03682 0.04653 0.04927 0.05374 Eigenvalues --- 0.05540 0.06416 0.06552 0.07163 0.07510 Eigenvalues --- 0.07912 0.08273 0.09214 0.11903 0.12787 Eigenvalues --- 0.14902 0.15748 0.15888 0.15961 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16053 0.16108 Eigenvalues --- 0.16145 0.16911 0.19851 0.21900 0.22035 Eigenvalues --- 0.22842 0.23057 0.23206 0.23649 0.23739 Eigenvalues --- 0.23908 0.24147 0.24518 0.24892 0.25026 Eigenvalues --- 0.25114 0.25412 0.25840 0.26263 0.26673 Eigenvalues --- 0.27962 0.28928 0.32947 0.33827 0.34703 Eigenvalues --- 0.34918 0.35423 0.35489 0.35794 0.35843 Eigenvalues --- 0.35875 0.35892 0.35947 0.36100 0.36205 Eigenvalues --- 0.36354 0.36463 0.36873 0.38487 0.40271 Eigenvalues --- 0.41039 0.41306 0.42181 0.42297 0.42969 Eigenvalues --- 0.44094 0.45316 0.45355 0.46216 0.46513 Eigenvalues --- 0.46957 0.47264 0.47284 0.48505 0.49599 Eigenvalues --- 0.50351 0.52157 0.52550 0.52728 0.53278 Eigenvalues --- 0.54394 0.54954 0.55917 0.56627 0.57304 Eigenvalues --- 0.60680 0.67204 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.92135319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38636 0.61364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 -0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 -0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 -0.00000 0.00000 0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 -0.00000 0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 -0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 -0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 -0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 -0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 -0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 -0.00000 0.00000 0.00000 2.61328 R26 2.03942 0.00000 -0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 -0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 -0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13450 D77 -3.13088 -0.00000 -0.00000 0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D79 -3.08290 -0.00000 -0.00001 -0.00000 -0.00001 -3.08290 D80 0.05962 -0.00000 -0.00001 -0.00000 -0.00001 0.05961 D81 0.06969 -0.00000 -0.00001 -0.00000 -0.00001 0.06968 D82 -3.07098 -0.00000 -0.00001 -0.00000 -0.00001 -3.07098 D83 -3.13835 0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.363377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234564 5.339242 7.762824 2 9 0 -0.205383 7.360590 1.438997 3 9 0 3.014091 10.099903 4.844392 4 8 0 2.772664 5.895585 5.090522 5 1 0 1.828431 5.707027 5.027918 6 7 0 4.863600 6.233802 1.515670 7 7 0 4.814771 8.237683 2.555544 8 7 0 4.708164 7.232056 3.451988 9 7 0 1.910317 7.712385 8.767077 10 7 0 -0.147524 9.180615 15.916535 11 6 0 4.909348 7.586603 1.414654 12 6 0 4.727071 6.049503 2.812882 13 6 0 4.453258 7.510485 4.840396 14 6 0 2.961327 7.288550 5.176004 15 6 0 2.067515 8.055132 4.155630 16 6 0 1.279254 7.344912 3.251175 17 6 0 0.549933 8.053043 2.313612 18 6 0 0.528558 9.445537 2.292491 19 6 0 1.344435 10.141789 3.162643 20 6 0 2.109326 9.440843 4.048455 21 6 0 2.608441 7.816492 6.502835 22 6 0 2.242759 7.100837 7.623242 23 6 0 1.787151 5.499172 9.375398 24 6 0 1.659703 6.842563 9.748999 25 6 0 1.274807 7.322415 11.081729 26 6 0 1.074024 6.440062 12.146243 27 6 0 0.708084 6.913918 13.392108 28 6 0 0.538680 8.287166 13.587777 29 6 0 0.739247 9.178503 12.529526 30 6 0 1.104608 8.694549 11.288353 31 6 0 0.160040 8.780459 14.873291 32 1 0 5.021928 8.105088 0.477127 33 1 0 4.642259 5.110028 3.330444 34 1 0 1.262782 6.266338 3.217903 35 1 0 -0.169688 9.935199 1.620821 36 1 0 2.621435 8.890271 6.623831 37 1 0 1.628333 4.625702 9.985658 38 1 0 1.205875 5.376100 12.013709 39 1 0 0.554425 6.228954 14.212674 40 1 0 0.607486 10.239050 12.685576 41 1 0 1.261365 9.373140 10.463321 42 1 0 4.733540 8.540423 5.025240 43 1 0 5.043994 6.844288 5.465787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073187 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444212 4.553771 0.964909 0.000000 6 N 6.836593 5.193276 5.426584 4.155235 4.671791 7 N 6.494166 5.217079 3.456753 4.010204 4.629803 8 N 5.318341 5.311459 3.610155 2.866551 3.619687 9 N 2.597204 7.635490 4.722925 4.190640 4.243758 10 N 9.322741 14.591605 11.551331 11.684240 11.598802 11 C 7.245989 5.119780 4.655296 4.575693 5.106910 12 C 5.587395 5.285415 4.844283 3.005169 3.664121 13 C 4.263506 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518385 3.609508 2.356159 2.456604 2.516276 16 C 5.028946 2.342730 3.624634 2.777412 2.478120 17 C 6.316376 1.347199 4.082470 4.160095 3.808649 18 C 7.049585 2.369414 3.621915 5.046499 4.811308 19 C 6.709578 3.620491 2.370187 4.877172 4.835351 20 C 5.534921 4.061355 1.373490 3.754301 3.870353 21 C 2.804304 5.811016 2.851131 2.389871 2.689543 22 C 1.767135 6.656257 4.160692 2.854488 2.974909 23 C 1.681116 8.391753 6.572832 4.414582 4.352642 24 C 2.556429 8.532469 6.041506 4.882300 4.858654 25 C 3.983621 9.755752 7.045844 6.338294 6.290040 26 C 4.666158 10.822633 8.394958 7.277708 7.195626 27 C 6.041406 11.996283 9.409124 8.614861 8.524755 28 C 6.745100 12.206762 9.266092 9.105696 9.032817 29 C 6.300583 11.278163 8.067538 8.381594 8.337362 30 C 4.996423 10.025235 6.866278 7.002123 6.974401 31 C 8.167275 13.514060 10.510250 10.528574 10.448009 32 H 8.276513 5.366959 5.204201 5.587889 6.054652 33 H 5.049309 5.669412 5.462767 2.685211 3.339978 34 H 4.739216 2.552920 4.517607 2.433907 1.977104 35 H 8.039119 2.581269 4.533760 6.083974 5.786037 36 H 3.749237 6.100273 2.187187 3.367796 3.648128 37 H 2.411980 9.159014 7.636741 5.185022 5.078237 38 H 4.373738 10.851469 8.773999 7.117247 7.021280 39 H 6.724212 12.846196 10.430672 9.393901 9.287371 40 H 7.133652 11.637518 8.203370 9.013242 8.981630 41 H 4.950973 9.361631 5.930649 6.576046 6.580696 42 H 4.897632 6.216599 2.328345 3.293093 4.058054 43 H 3.928669 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877131 6.025682 0.000000 10 N 15.529971 14.283892 13.518118 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440770 12 C 1.317333 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438810 4.682536 12.109393 14 C 4.257838 3.347077 2.454968 3.765642 11.340364 15 C 4.254965 3.184496 2.854049 4.626838 12.020482 16 C 4.134498 3.712253 3.436639 5.564032 12.876989 17 C 4.749113 4.275683 4.388714 6.604083 13.667384 18 C 5.450805 4.460911 4.869603 6.843489 13.643381 19 C 5.510844 4.004675 4.457010 6.134485 12.876783 20 C 4.928097 3.315993 3.462437 5.029172 12.083560 21 C 5.697584 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795621 4.847144 1.338980 8.877930 23 C 8.472281 7.948354 6.828030 2.298594 7.751288 24 C 8.855690 7.977882 7.006937 1.335502 6.838937 25 C 10.274921 9.277116 8.367141 2.431781 5.371339 26 C 11.287716 10.450174 9.456443 3.706340 4.818496 27 C 12.600820 11.663977 10.719508 4.844979 3.498959 28 C 12.986802 11.832057 11.010544 5.044890 2.586936 29 C 12.123802 10.815514 10.096666 4.204394 3.501171 30 C 10.755958 9.499263 8.748321 2.823233 4.819145 31 C 14.388711 13.179075 12.390688 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617609 14.068453 34 H 3.983032 4.116011 3.585815 5.770935 13.104855 35 H 6.248630 5.347906 5.869718 7.767644 14.315632 36 H 6.178790 4.667714 4.143031 2.546882 9.700813 37 H 9.208346 8.854738 7.679016 3.330475 7.686105 38 H 11.150042 10.519965 9.434706 4.061414 5.615877 39 H 13.408316 12.572758 11.578089 5.804614 3.479680 40 H 12.606480 11.150079 10.541192 4.841079 3.482731 41 H 10.143570 8.743506 8.100831 2.460994 5.635563 42 H 4.201726 2.489507 2.046360 4.759998 11.952194 43 H 4.001083 3.234750 2.078108 4.633793 11.900774 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591484 2.541125 1.558111 0.000000 16 C 4.075390 3.709127 3.553497 2.556856 1.394205 17 C 4.475510 4.659606 4.681341 3.820021 2.386649 18 C 4.839169 5.425068 5.063548 4.345757 2.787992 19 C 4.721551 5.320843 4.404929 3.848238 2.421364 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502138 1.470963 2.420521 22 C 6.774454 5.515131 3.577478 2.557449 3.600794 23 C 8.802211 7.211976 5.632029 4.713329 5.818720 24 C 8.976363 7.625444 5.687219 4.775501 5.737805 25 C 10.331119 9.050538 7.006580 6.141911 7.009714 26 C 11.453876 10.030400 8.120372 7.270906 8.212513 27 C 12.710725 11.349867 9.354892 8.527709 9.405474 28 C 12.952932 11.774894 9.614772 8.810470 9.558063 29 C 11.977657 10.959313 8.700511 7.910995 8.552683 30 C 10.639245 9.589166 7.361496 6.541028 7.225772 31 C 14.321876 13.182161 10.986517 10.203449 10.910216 32 H 1.077245 3.125400 4.440164 5.195408 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997984 34 H 4.276944 3.494618 3.789396 2.786420 2.174101 35 H 5.599555 6.363796 6.133232 5.426540 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663888 37 H 9.643345 7.942172 6.540329 5.656889 6.778133 38 H 11.442989 9.874588 8.158279 7.313910 8.346798 39 H 13.586681 12.140776 10.231463 9.411553 10.332885 40 H 12.352133 11.488837 9.153245 8.404742 8.925310 41 H 9.918562 9.032546 6.728667 5.932209 6.494150 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364202 0.000000 21 C 3.544350 4.673650 4.970583 4.261643 2.985233 22 C 4.483623 5.653718 6.070668 5.472779 4.274639 23 C 6.416449 7.610636 8.205207 7.768411 6.634523 24 C 6.528308 7.614580 7.978375 7.373219 6.280877 25 C 7.830587 8.828314 9.072774 8.406285 7.392638 26 C 8.943328 9.977826 10.316339 9.720132 8.697742 27 C 10.166145 11.138029 11.386080 10.745513 9.780219 28 C 10.405846 11.276602 11.354533 10.619430 9.736353 29 C 9.473197 10.279465 10.242684 9.435712 8.595028 30 C 8.151580 9.014720 9.045516 8.257069 7.347281 31 C 11.763801 12.586767 12.603756 11.848852 11.018753 32 H 4.720256 4.834679 5.028193 4.988397 4.798112 33 H 4.038662 5.142219 6.066013 6.018506 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085568 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895747 2.682899 37 H 7.271122 8.471712 9.144677 8.778459 7.659459 38 H 8.981292 10.084055 10.560357 10.053474 8.987971 39 H 11.041975 12.038065 12.346572 11.748940 10.772433 40 H 9.891169 10.599980 10.423633 9.551901 8.802984 41 H 7.491934 8.286528 8.203945 7.341500 6.471022 42 H 4.063083 5.009294 5.095981 4.185650 2.941320 43 H 4.396407 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398004 31 C 8.774306 7.728005 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820071 9.943145 11.274354 33 H 4.639550 5.305566 6.696606 7.286643 8.735948 34 H 3.873572 4.589527 6.227218 6.568470 7.934431 35 H 6.003414 7.062759 9.145546 8.886976 9.920785 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188088 4.829704 2.704388 2.735943 2.159046 39 H 8.135163 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900452 4.611591 3.394762 41 H 4.463543 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876340 6.070773 5.886009 7.080073 43 H 2.820030 3.545045 5.263214 5.458876 6.780426 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430870 13.668390 13.857194 12.835650 11.514142 33 H 9.603104 10.953029 11.495497 10.789305 9.417647 34 H 8.932025 10.209873 10.589730 9.770421 8.429318 35 H 11.160077 12.184491 12.100654 10.972629 9.829762 36 H 6.236589 7.305920 7.293707 6.205074 4.908853 37 H 2.875290 4.205555 5.250613 5.290533 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277213 9.426256 9.538241 8.525012 7.240130 43 H 7.781552 9.035017 9.399281 8.595104 7.269422 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915095 4.154028 0.000000 34 H 11.974345 5.002403 3.573595 0.000000 35 H 13.306769 5.622296 7.025662 4.250081 0.000000 36 H 8.609537 6.645363 5.405587 4.509026 5.823431 37 H 6.580794 10.678706 7.321898 6.973365 10.069465 38 H 4.567345 12.454009 9.342302 8.840926 11.431958 39 H 2.664983 14.565155 11.678412 11.017630 13.145926 40 H 2.667169 13.156266 11.406347 10.288280 11.096176 41 H 4.583887 10.745877 8.971204 7.883420 8.975167 42 H 10.860876 4.577993 3.827306 4.525935 6.130017 43 H 10.775106 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588171 2.203306 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528396 6.312002 4.945478 4.291354 0.000000 41 H 4.101785 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040817 8.443699 10.354557 8.865123 43 H 3.375782 6.084250 7.730589 9.851036 9.128656 41 42 43 41 H 0.000000 42 H 6.505547 0.000000 43 H 6.758603 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354712 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602420389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250407608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2687 2461. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 985. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000689 -0.000000240 -0.000000471 2 9 -0.000001871 0.000002034 0.000000751 3 9 0.000000484 0.000000040 0.000000220 4 8 -0.000001302 0.000000108 -0.000000487 5 1 -0.000001475 0.000000458 -0.000000236 6 7 -0.000002349 -0.000000199 -0.000001162 7 7 -0.000001134 -0.000000424 -0.000000737 8 7 -0.000001288 -0.000000460 -0.000000916 9 7 0.000000632 -0.000000207 0.000000198 10 7 0.000003621 -0.000000620 0.000001040 11 6 -0.000001784 -0.000000176 -0.000000881 12 6 -0.000001995 -0.000000348 -0.000001069 13 6 -0.000000729 -0.000000635 -0.000000776 14 6 -0.000000645 0.000000017 -0.000000387 15 6 -0.000000735 0.000000485 0.000000092 16 6 -0.000001274 0.000001065 0.000000273 17 6 -0.000001265 0.000001577 0.000000617 18 6 -0.000000646 0.000001615 0.000000928 19 6 -0.000000179 0.000000874 0.000000644 20 6 -0.000000209 0.000000536 0.000000302 21 6 -0.000000002 -0.000000110 -0.000000205 22 6 -0.000000012 -0.000000227 -0.000000023 23 6 -0.000000110 -0.000000267 -0.000000242 24 6 0.000000595 -0.000000239 0.000000047 25 6 0.000001236 -0.000000354 0.000000261 26 6 0.000001227 -0.000000448 0.000000079 27 6 0.000001837 -0.000000641 0.000000326 28 6 0.000002476 -0.000000510 0.000000660 29 6 0.000002536 -0.000000337 0.000000656 30 6 0.000001924 -0.000000399 0.000000487 31 6 0.000003079 -0.000000521 0.000000980 32 1 -0.000001870 -0.000000087 -0.000000839 33 1 -0.000002245 -0.000000444 -0.000001253 34 1 -0.000001777 0.000001073 0.000000056 35 1 -0.000000685 0.000001950 0.000001203 36 1 0.000000470 -0.000000119 0.000000093 37 1 -0.000000292 -0.000000330 -0.000000358 38 1 0.000000701 -0.000000492 -0.000000081 39 1 0.000001785 -0.000000624 0.000000302 40 1 0.000003019 -0.000000336 0.000000997 41 1 0.000001922 -0.000000258 0.000000635 42 1 -0.000000200 -0.000000782 -0.000000661 43 1 -0.000000784 -0.000000996 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000027 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= -2.59D-11 DEPred=-2.36D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00335 0.00527 0.00628 0.01033 Eigenvalues --- 0.01190 0.01335 0.01501 0.01612 0.01839 Eigenvalues --- 0.01866 0.01878 0.01933 0.02075 0.02118 Eigenvalues --- 0.02122 0.02172 0.02184 0.02188 0.02209 Eigenvalues --- 0.02225 0.02227 0.02252 0.02255 0.02262 Eigenvalues --- 0.02284 0.02360 0.02474 0.02492 0.02510 Eigenvalues --- 0.02608 0.03672 0.04635 0.04934 0.05373 Eigenvalues --- 0.05545 0.06390 0.06488 0.07157 0.07594 Eigenvalues --- 0.07887 0.08273 0.09211 0.11901 0.12788 Eigenvalues --- 0.14917 0.15716 0.15868 0.15965 0.15987 Eigenvalues --- 0.16004 0.16006 0.16013 0.16050 0.16109 Eigenvalues --- 0.16137 0.16914 0.19855 0.21970 0.22054 Eigenvalues --- 0.22834 0.23062 0.23181 0.23651 0.23714 Eigenvalues --- 0.23863 0.24139 0.24453 0.24889 0.25041 Eigenvalues --- 0.25103 0.25374 0.25839 0.26284 0.26684 Eigenvalues --- 0.27942 0.28942 0.32873 0.33651 0.34684 Eigenvalues --- 0.34920 0.35443 0.35492 0.35798 0.35841 Eigenvalues --- 0.35872 0.35893 0.35949 0.36109 0.36206 Eigenvalues --- 0.36356 0.36449 0.36876 0.38587 0.40236 Eigenvalues --- 0.40984 0.41444 0.42017 0.42272 0.42969 Eigenvalues --- 0.44050 0.45274 0.45298 0.46218 0.46553 Eigenvalues --- 0.46976 0.47267 0.47296 0.48468 0.49562 Eigenvalues --- 0.50394 0.52098 0.52542 0.52723 0.53383 Eigenvalues --- 0.54417 0.55037 0.55986 0.56602 0.57268 Eigenvalues --- 0.60651 0.66947 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.65857708D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.43545759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 -0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 -0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 -0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 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2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94138 D33 -2.99288 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86314 D36 -0.88919 0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 -0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 -0.00000 0.00000 0.00000 0.00000 1.95859 D42 -1.09424 -0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09738 0.00000 0.00000 -0.00000 -0.00000 0.09738 D46 -3.02965 0.00000 0.00000 0.00000 0.00000 -3.02965 D47 -1.95866 0.00000 0.00000 -0.00000 -0.00000 -1.95866 D48 1.19749 0.00000 0.00000 0.00000 0.00000 1.19749 D49 2.23054 -0.00000 0.00000 -0.00000 -0.00000 2.23054 D50 -0.89650 0.00000 0.00000 -0.00000 -0.00000 -0.89650 D51 -3.08458 -0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 -0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 -0.00000 -0.00000 3.04783 D55 0.04531 0.00000 0.00000 0.00000 0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D57 -3.00886 0.00000 0.00000 0.00000 0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 -0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09019 0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08290 0.00000 0.00000 0.00003 0.00003 -3.08287 D80 0.05961 0.00000 0.00000 0.00003 0.00003 0.05964 D81 0.06968 0.00000 0.00000 0.00003 0.00003 0.06971 D82 -3.07098 0.00000 0.00000 0.00003 0.00003 -3.07095 D83 -3.13835 0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.945403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234556 5.339242 7.762822 2 9 0 -0.205384 7.360604 1.438999 3 9 0 3.014102 10.099902 4.844394 4 8 0 2.772659 5.895584 5.090521 5 1 0 1.828425 5.707030 5.027916 6 7 0 4.863596 6.233796 1.515668 7 7 0 4.814776 8.237676 2.555544 8 7 0 4.708164 7.232049 3.451987 9 7 0 1.910318 7.712385 8.767077 10 7 0 -0.147526 9.180614 15.916535 11 6 0 4.909350 7.586597 1.414654 12 6 0 4.727066 6.049496 2.812881 13 6 0 4.453259 7.510478 4.840395 14 6 0 2.961327 7.288549 5.176004 15 6 0 2.067518 8.055135 4.155631 16 6 0 1.279254 7.344919 3.251176 17 6 0 0.549935 8.053054 2.313614 18 6 0 0.528566 9.445547 2.292493 19 6 0 1.344446 10.141795 3.162646 20 6 0 2.109335 9.440846 4.048456 21 6 0 2.608443 7.816491 6.502835 22 6 0 2.242758 7.100836 7.623241 23 6 0 1.787144 5.499172 9.375396 24 6 0 1.659701 6.842564 9.748998 25 6 0 1.274806 7.322415 11.081728 26 6 0 1.074053 6.440065 12.146250 27 6 0 0.708113 6.913920 13.392115 28 6 0 0.538679 8.287166 13.587777 29 6 0 0.739216 9.178501 12.529518 30 6 0 1.104578 8.694547 11.288345 31 6 0 0.160039 8.780458 14.873291 32 1 0 5.021933 8.105082 0.477127 33 1 0 4.642249 5.110021 3.330442 34 1 0 1.262777 6.266345 3.217903 35 1 0 -0.169678 9.935213 1.620824 36 1 0 2.621441 8.890270 6.623832 37 1 0 1.628319 4.625703 9.985656 38 1 0 1.205930 5.376105 12.013722 39 1 0 0.554478 6.228958 14.212688 40 1 0 0.607431 10.239045 12.685563 41 1 0 1.261312 9.373136 10.463307 42 1 0 4.733545 8.540415 5.025240 43 1 0 5.043993 6.844279 5.465787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073186 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444212 4.553772 0.964909 0.000000 6 N 6.836593 5.193278 5.426584 4.155235 4.671791 7 N 6.494166 5.217081 3.456753 4.010205 4.629804 8 N 5.318341 5.311460 3.610155 2.866550 3.619687 9 N 2.597204 7.635488 4.722925 4.190640 4.243758 10 N 9.322740 14.591602 11.551333 11.684240 11.598801 11 C 7.245990 5.119783 4.655296 4.575694 5.106911 12 C 5.587395 5.285416 4.844283 3.005169 3.664121 13 C 4.263506 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518385 3.609508 2.356159 2.456604 2.516276 16 C 5.028946 2.342730 3.624634 2.777412 2.478119 17 C 6.316376 1.347199 4.082469 4.160095 3.808649 18 C 7.049585 2.369414 3.621915 5.046499 4.811308 19 C 6.709578 3.620491 2.370187 4.877172 4.835351 20 C 5.534921 4.061354 1.373490 3.754301 3.870353 21 C 2.804305 5.811015 2.851132 2.389871 2.689543 22 C 1.767135 6.656255 4.160692 2.854488 2.974909 23 C 1.681116 8.391752 6.572832 4.414583 4.352642 24 C 2.556429 8.532467 6.041506 4.882300 4.858654 25 C 3.983621 9.755750 7.045844 6.338294 6.290040 26 C 4.666157 10.822643 8.394957 7.277708 7.195631 27 C 6.041406 11.996291 9.409124 8.614861 8.524759 28 C 6.745099 12.206759 9.266093 9.105696 9.032816 29 C 6.300583 11.278148 8.067541 8.381593 8.337357 30 C 4.996422 10.025220 6.866281 7.002122 6.974395 31 C 8.167274 13.514057 10.510252 10.528574 10.448009 32 H 8.276514 5.366963 5.204201 5.587890 6.054653 33 H 5.049309 5.669412 5.462767 2.685211 3.339977 34 H 4.739216 2.552920 4.517607 2.433907 1.977104 35 H 8.039119 2.581268 4.533760 6.083974 5.786037 36 H 3.749238 6.100272 2.187188 3.367796 3.648128 37 H 2.411981 9.159012 7.636742 5.185022 5.078237 38 H 4.373737 10.851489 8.773996 7.117247 7.021288 39 H 6.724212 12.846211 10.430671 9.393902 9.287377 40 H 7.133652 11.637495 8.203375 9.013241 8.981622 41 H 4.950972 9.361604 5.930654 6.576045 6.580686 42 H 4.897633 6.216599 2.328344 3.293093 4.058054 43 H 3.928669 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529972 14.283894 13.518120 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440772 12 C 1.317333 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438810 4.682536 12.109395 14 C 4.257839 3.347077 2.454968 3.765642 11.340365 15 C 4.254966 3.184498 2.854049 4.626837 12.020482 16 C 4.134500 3.712255 3.436639 5.564031 12.876987 17 C 4.749114 4.275685 4.388714 6.604081 13.667381 18 C 5.450806 4.460913 4.869604 6.843488 13.643379 19 C 5.510845 4.004676 4.457010 6.134485 12.876783 20 C 4.928097 3.315994 3.462437 5.029172 12.083560 21 C 5.697585 4.541630 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472282 7.948355 6.828030 2.298594 7.751287 24 C 8.855691 7.977883 7.006937 1.335502 6.838937 25 C 10.274921 9.277117 8.367142 2.431781 5.371339 26 C 11.287713 10.450170 9.456438 3.706339 4.818497 27 C 12.600818 11.663974 10.719504 4.844979 3.498959 28 C 12.986803 11.832059 11.010546 5.044890 2.586936 29 C 12.123806 10.815521 10.096672 4.204395 3.501171 30 C 10.755963 9.499269 8.748328 2.823234 4.819145 31 C 14.388712 13.179077 12.390690 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317334 33 H 2.145989 3.226834 2.126528 6.617609 14.068454 34 H 3.983034 4.116013 3.585816 5.770934 13.104853 35 H 6.248631 5.347907 5.869719 7.767643 14.315630 36 H 6.178790 4.667714 4.143031 2.546883 9.700815 37 H 9.208348 8.854739 7.679017 3.330475 7.686102 38 H 11.150035 10.519956 9.434695 4.061412 5.615877 39 H 13.408312 12.572751 11.578082 5.804613 3.479681 40 H 12.606486 11.150089 10.541202 4.841080 3.482732 41 H 10.143577 8.743517 8.100843 2.460996 5.635564 42 H 4.201726 2.489507 2.046360 4.759999 11.952197 43 H 4.001083 3.234750 2.078108 4.633794 11.900776 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709128 3.553497 2.556856 1.394205 17 C 4.475513 4.659607 4.681341 3.820021 2.386649 18 C 4.839171 5.425069 5.063548 4.345757 2.787992 19 C 4.721552 5.320843 4.404929 3.848238 2.421364 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515131 3.577479 2.557450 3.600794 23 C 8.802212 7.211977 5.632029 4.713329 5.818720 24 C 8.976363 7.625445 5.687219 4.775501 5.737804 25 C 10.331119 9.050539 7.006580 6.141911 7.009714 26 C 11.453873 10.030395 8.120365 7.270905 8.212516 27 C 12.710723 11.349864 9.354887 8.527708 9.405477 28 C 12.952934 11.774895 9.614774 8.810470 9.558063 29 C 11.977662 10.959318 8.700519 7.910996 8.552679 30 C 10.639250 9.589172 7.361504 6.541029 7.225767 31 C 14.321878 13.182162 10.986519 10.203450 10.910216 32 H 1.077245 3.125400 4.440164 5.195408 4.718311 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276946 3.494619 3.789397 2.786420 2.174101 35 H 5.599557 6.363796 6.133232 5.426540 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663887 37 H 9.643346 7.942173 6.540330 5.656890 6.778133 38 H 11.442982 9.874580 8.158266 7.313907 8.346803 39 H 13.586676 12.140770 10.231454 9.411552 10.332889 40 H 12.352140 11.488845 9.153258 8.404744 8.925304 41 H 9.918570 9.032555 6.728682 5.932211 6.494141 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673649 4.970583 4.261642 2.985232 22 C 4.483623 5.653717 6.070667 5.472779 4.274638 23 C 6.416448 7.610636 8.205206 7.768411 6.634522 24 C 6.528307 7.614579 7.978374 7.373219 6.280877 25 C 7.830586 8.828313 9.072773 8.406285 7.392638 26 C 8.943334 9.977834 10.316347 9.720138 8.697745 27 C 10.166150 11.138036 11.386087 10.745518 9.780222 28 C 10.405845 11.276600 11.354531 10.619429 9.736353 29 C 9.473188 10.279453 10.242673 9.435705 8.595025 30 C 8.151570 9.014708 9.045504 8.257061 7.347278 31 C 11.763800 12.586765 12.603755 11.848852 11.018753 32 H 4.720259 4.834683 5.028195 4.988399 4.798113 33 H 4.038662 5.142219 6.066013 6.018506 5.068258 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854900 4.842412 3.895747 2.682898 37 H 7.271121 8.471711 9.144676 8.778458 7.659459 38 H 8.981303 10.084071 10.560372 10.053484 8.987976 39 H 11.041984 12.038078 12.346585 11.748948 10.772437 40 H 9.891156 10.599962 10.423615 9.551890 8.802979 41 H 7.491917 8.286506 8.203923 7.341486 6.471015 42 H 4.063083 5.009294 5.095980 4.185650 2.941319 43 H 4.396408 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315611 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746356 2.414127 30 C 5.092514 4.155521 3.786250 2.471354 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497490 7.732999 9.820072 9.943146 11.274355 33 H 4.639550 5.305566 6.696607 7.286643 8.735949 34 H 3.873571 4.589526 6.227218 6.568469 7.934430 35 H 6.003413 7.062758 9.145545 8.886975 9.920784 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188085 4.829703 2.704388 2.735943 2.159046 39 H 8.135162 6.857934 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876341 6.070774 5.886009 7.080074 43 H 2.820030 3.545046 5.263214 5.458877 6.780426 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430868 13.668388 13.857195 12.835654 11.514147 33 H 9.603099 10.953025 11.495498 10.789309 9.417652 34 H 8.932031 10.209878 10.589728 9.770412 8.429308 35 H 11.160086 12.184499 12.100652 10.972616 9.829748 36 H 6.236587 7.305919 7.293707 6.205077 4.908856 37 H 2.875289 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277206 9.426250 9.538243 8.525022 7.240141 43 H 7.781543 9.035009 9.399282 8.595115 7.269434 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915096 4.154028 0.000000 34 H 11.974343 5.002405 3.573595 0.000000 35 H 13.306767 5.622299 7.025661 4.250081 0.000000 36 H 8.609538 6.645364 5.405587 4.509025 5.823430 37 H 6.580792 10.678708 7.321899 6.973364 10.069464 38 H 4.567346 12.454003 9.342293 8.840938 11.431976 39 H 2.664983 14.565151 11.678406 11.017639 13.145941 40 H 2.667169 13.156273 11.406355 10.288266 11.096154 41 H 4.583888 10.745884 8.971213 7.883403 8.975142 42 H 10.860879 4.577992 3.827307 4.525935 6.130017 43 H 10.775108 5.145564 2.780062 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588167 2.203308 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101790 4.785495 4.287552 4.944019 2.473010 42 H 2.671868 7.040818 8.443684 10.354546 8.865140 43 H 3.375783 6.084252 7.730570 9.851022 9.128674 41 42 43 41 H 0.000000 42 H 6.505567 0.000000 43 H 6.758625 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354712 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601895964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249883206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000025 0.000014 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1918 1792. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000709 -0.000000149 -0.000000412 2 9 -0.000001891 0.000001999 0.000000706 3 9 0.000000420 -0.000000001 0.000000185 4 8 -0.000001316 0.000000059 -0.000000499 5 1 -0.000001430 0.000000487 -0.000000227 6 7 -0.000002330 -0.000000196 -0.000001163 7 7 -0.000001155 -0.000000384 -0.000000736 8 7 -0.000001252 -0.000000476 -0.000000926 9 7 0.000000654 -0.000000223 0.000000115 10 7 0.000003636 -0.000000622 0.000001034 11 6 -0.000001787 -0.000000192 -0.000000898 12 6 -0.000002031 -0.000000359 -0.000001046 13 6 -0.000000716 -0.000000626 -0.000000746 14 6 -0.000000719 -0.000000032 -0.000000353 15 6 -0.000000668 0.000000520 0.000000152 16 6 -0.000001292 0.000001042 0.000000242 17 6 -0.000001288 0.000001553 0.000000626 18 6 -0.000000696 0.000001546 0.000000866 19 6 -0.000000109 0.000001025 0.000000739 20 6 -0.000000128 0.000000548 0.000000335 21 6 -0.000000024 -0.000000104 -0.000000123 22 6 0.000000016 -0.000000204 -0.000000123 23 6 -0.000000090 -0.000000292 -0.000000267 24 6 0.000000592 -0.000000289 0.000000042 25 6 0.000001240 -0.000000362 0.000000235 26 6 0.000001203 -0.000000459 0.000000129 27 6 0.000001811 -0.000000543 0.000000353 28 6 0.000002493 -0.000000513 0.000000633 29 6 0.000002525 -0.000000381 0.000000755 30 6 0.000001914 -0.000000358 0.000000537 31 6 0.000003085 -0.000000557 0.000000890 32 1 -0.000001868 -0.000000083 -0.000000844 33 1 -0.000002240 -0.000000434 -0.000001256 34 1 -0.000001787 0.000001054 0.000000049 35 1 -0.000000710 0.000001967 0.000001180 36 1 0.000000470 -0.000000137 0.000000101 37 1 -0.000000277 -0.000000323 -0.000000370 38 1 0.000000690 -0.000000503 -0.000000080 39 1 0.000001784 -0.000000616 0.000000282 40 1 0.000003034 -0.000000366 0.000000991 41 1 0.000001936 -0.000000242 0.000000622 42 1 -0.000000196 -0.000000776 -0.000000664 43 1 -0.000000794 -0.000000997 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= -6.37D-12 DEPred=-1.95D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00329 0.00521 0.00623 0.01028 Eigenvalues --- 0.01188 0.01337 0.01507 0.01612 0.01840 Eigenvalues --- 0.01866 0.01883 0.01939 0.02077 0.02118 Eigenvalues --- 0.02123 0.02175 0.02184 0.02188 0.02208 Eigenvalues --- 0.02224 0.02226 0.02253 0.02256 0.02263 Eigenvalues --- 0.02285 0.02359 0.02475 0.02492 0.02511 Eigenvalues --- 0.02610 0.03674 0.04654 0.04942 0.05373 Eigenvalues --- 0.05542 0.06405 0.06554 0.07166 0.07552 Eigenvalues --- 0.07913 0.08273 0.09206 0.11881 0.12787 Eigenvalues --- 0.14858 0.15731 0.15889 0.15963 0.15988 Eigenvalues --- 0.16005 0.16006 0.16013 0.16051 0.16107 Eigenvalues --- 0.16138 0.16917 0.19820 0.21943 0.22048 Eigenvalues --- 0.22833 0.23060 0.23173 0.23648 0.23733 Eigenvalues --- 0.23903 0.24161 0.24501 0.24894 0.25032 Eigenvalues --- 0.25106 0.25405 0.25840 0.26291 0.26699 Eigenvalues --- 0.27983 0.28948 0.32891 0.33828 0.34684 Eigenvalues --- 0.34917 0.35427 0.35492 0.35801 0.35841 Eigenvalues --- 0.35871 0.35891 0.35952 0.36105 0.36208 Eigenvalues --- 0.36355 0.36468 0.36871 0.38516 0.40230 Eigenvalues --- 0.41036 0.41433 0.42163 0.42298 0.42971 Eigenvalues --- 0.44088 0.45268 0.45376 0.46219 0.46546 Eigenvalues --- 0.46959 0.47270 0.47300 0.48461 0.49602 Eigenvalues --- 0.50336 0.52128 0.52510 0.52785 0.53260 Eigenvalues --- 0.54381 0.54966 0.55851 0.56577 0.57243 Eigenvalues --- 0.60691 0.67113 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.72405585D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.98871463D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 -0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 -0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 -0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 -0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 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-0.00000 2.09403 A64 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 0.00000 0.00000 -0.00000 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0.00792 D27 -3.08187 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94138 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86314 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98867 -0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24055 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 0.00000 0.00000 1.95859 D42 -1.09424 0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09738 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0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 -0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 -0.00003 -0.00003 -3.08290 D80 0.05964 -0.00000 0.00000 -0.00003 -0.00003 0.05961 D81 0.06971 -0.00000 0.00000 -0.00003 -0.00003 0.06968 D82 -3.07095 -0.00000 0.00000 -0.00003 -0.00003 -3.07099 D83 -3.13835 -0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 -0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.157872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234566 5.339242 7.762824 2 9 0 -0.205387 7.360589 1.439003 3 9 0 3.014093 10.099903 4.844392 4 8 0 2.772668 5.895585 5.090522 5 1 0 1.828435 5.707026 5.027918 6 7 0 4.863599 6.233803 1.515667 7 7 0 4.814770 8.237684 2.555542 8 7 0 4.708165 7.232057 3.451986 9 7 0 1.910319 7.712384 8.767077 10 7 0 -0.147529 9.180616 15.916533 11 6 0 4.909346 7.586604 1.414652 12 6 0 4.727072 6.049504 2.812880 13 6 0 4.453261 7.510485 4.840394 14 6 0 2.961330 7.288550 5.176004 15 6 0 2.067516 8.055131 4.155632 16 6 0 1.279254 7.344911 3.251179 17 6 0 0.549930 8.053042 2.313617 18 6 0 0.528555 9.445536 2.292496 19 6 0 1.344434 10.141788 3.162646 20 6 0 2.109327 9.440842 4.048456 21 6 0 2.608445 7.816492 6.502835 22 6 0 2.242762 7.100837 7.623242 23 6 0 1.787152 5.499172 9.375397 24 6 0 1.659704 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074020 6.440062 12.146242 27 6 0 0.708078 6.913918 13.392106 28 6 0 0.538678 8.287167 13.587776 29 6 0 0.739249 9.178504 12.529525 30 6 0 1.104611 8.694549 11.288353 31 6 0 0.160037 8.780460 14.873290 32 1 0 5.021925 8.105089 0.477125 33 1 0 4.642262 5.110029 3.330442 34 1 0 1.262782 6.266337 3.217906 35 1 0 -0.169692 9.935198 1.620828 36 1 0 2.621439 8.890271 6.623831 37 1 0 1.628332 4.625702 9.985657 38 1 0 1.205868 5.376100 12.013707 39 1 0 0.554416 6.228954 14.212672 40 1 0 0.607491 10.239051 12.685576 41 1 0 1.261371 9.373140 10.463322 42 1 0 4.733542 8.540423 5.025238 43 1 0 5.043998 6.844288 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073183 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444211 4.553772 0.964909 0.000000 6 N 6.836594 5.193278 5.426583 4.155235 4.671790 7 N 6.494167 5.217081 3.456751 4.010204 4.629803 8 N 5.318342 5.311461 3.610154 2.866551 3.619687 9 N 2.597204 7.635486 4.722925 4.190640 4.243758 10 N 9.322741 14.591597 11.551331 11.684241 11.598801 11 C 7.245990 5.119782 4.655295 4.575693 5.106910 12 C 5.587396 5.285417 4.844282 3.005169 3.664121 13 C 4.263508 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456604 2.516276 16 C 5.028943 2.342730 3.624634 2.777412 2.478119 17 C 6.316373 1.347199 4.082469 4.160095 3.808648 18 C 7.049582 2.369414 3.621915 5.046499 4.811308 19 C 6.709576 3.620491 2.370187 4.877172 4.835350 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689543 22 C 1.767135 6.656253 4.160692 2.854488 2.974908 23 C 1.681116 8.391748 6.572832 4.414583 4.352641 24 C 2.556429 8.532464 6.041506 4.882300 4.858653 25 C 3.983621 9.755745 7.045844 6.338294 6.290039 26 C 4.666158 10.822625 8.394959 7.277708 7.195625 27 C 6.041406 11.996274 9.409125 8.614861 8.524754 28 C 6.745100 12.206755 9.266092 9.105696 9.032816 29 C 6.300583 11.278157 8.067538 8.381594 8.337361 30 C 4.996423 10.025230 6.866278 7.002123 6.974400 31 C 8.167275 13.514053 10.510250 10.528575 10.448009 32 H 8.276514 5.366961 5.204199 5.587889 6.054652 33 H 5.049311 5.669414 5.462766 2.685212 3.339978 34 H 4.739214 2.552920 4.517607 2.433908 1.977103 35 H 8.039116 2.581268 4.533760 6.083974 5.786037 36 H 3.749238 6.100272 2.187188 3.367797 3.648129 37 H 2.411980 9.159008 7.636741 5.185022 5.078236 38 H 4.373738 10.851460 8.774000 7.117247 7.021278 39 H 6.724212 12.846187 10.430672 9.393902 9.287369 40 H 7.133652 11.637513 8.203370 9.013242 8.981630 41 H 4.950973 9.361627 5.930648 6.576046 6.580696 42 H 4.897634 6.216600 2.328344 3.293093 4.058054 43 H 3.928671 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529972 14.283893 13.518120 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793507 14.327292 13 C 3.584983 2.424883 1.438810 4.682537 12.109395 14 C 4.257838 3.347076 2.454967 3.765642 11.340364 15 C 4.254965 3.184497 2.854049 4.626836 12.020479 16 C 4.134500 3.712254 3.436640 5.564029 12.876984 17 C 4.749115 4.275685 4.388715 6.604079 13.667377 18 C 5.450807 4.460912 4.869604 6.843485 13.643374 19 C 5.510845 4.004675 4.457011 6.134482 12.876778 20 C 4.928096 3.315992 3.462437 5.029170 12.083557 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472283 7.948355 6.828032 2.298594 7.751288 24 C 8.855692 7.977883 7.006939 1.335502 6.838937 25 C 10.274922 9.277117 8.367143 2.431781 5.371340 26 C 11.287718 10.450176 9.456445 3.706340 4.818497 27 C 12.600822 11.663979 10.719510 4.844979 3.498959 28 C 12.986803 11.832058 11.010546 5.044890 2.586936 29 C 12.123803 10.815515 10.096667 4.204394 3.501171 30 C 10.755959 9.499263 8.748322 2.823233 4.819145 31 C 14.388712 13.179076 12.390690 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617610 14.068456 34 H 3.983034 4.116013 3.585816 5.770932 13.104851 35 H 6.248632 5.347907 5.869720 7.767640 14.315623 36 H 6.178790 4.667713 4.143031 2.546883 9.700813 37 H 9.208348 8.854740 7.679018 3.330475 7.686105 38 H 11.150044 10.519968 9.434709 4.061414 5.615877 39 H 13.408319 12.572760 11.578092 5.804614 3.479681 40 H 12.606480 11.150079 10.541192 4.841078 3.482732 41 H 10.143569 8.743505 8.100830 2.460993 5.635564 42 H 4.201726 2.489508 2.046360 4.759999 11.952196 43 H 4.001083 3.234750 2.078108 4.633796 11.900777 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475512 4.659608 4.681342 3.820021 2.386649 18 C 4.839170 5.425070 5.063548 4.345757 2.787992 19 C 4.721552 5.320843 4.404929 3.848238 2.421364 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515132 3.577480 2.557450 3.600793 23 C 8.802212 7.211978 5.632031 4.713329 5.818719 24 C 8.976364 7.625446 5.687221 4.775501 5.737803 25 C 10.331119 9.050540 7.006582 6.141911 7.009712 26 C 11.453877 10.030402 8.120375 7.270906 8.212510 27 C 12.710727 11.349870 9.354895 8.527709 9.405471 28 C 12.952933 11.774896 9.614774 8.810470 9.558061 29 C 11.977657 10.959314 8.700512 7.910995 8.552681 30 C 10.639245 9.589167 7.361497 6.541028 7.225770 31 C 14.321877 13.182163 10.986519 10.203449 10.910214 32 H 1.077245 3.125400 4.440163 5.195407 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599557 6.363797 6.133232 5.426539 3.868460 36 H 5.836918 5.198750 2.905173 2.185690 2.663888 37 H 9.643346 7.942174 6.540331 5.656890 6.778131 38 H 11.442991 9.874592 8.158283 7.313910 8.346795 39 H 13.586683 12.140779 10.231466 9.411553 10.332882 40 H 12.352132 11.488837 9.153246 8.404742 8.925308 41 H 9.918561 9.032546 6.728667 5.932209 6.494148 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673649 4.970582 4.261642 2.985232 22 C 4.483621 5.653715 6.070665 5.472777 4.274637 23 C 6.416445 7.610632 8.205203 7.768408 6.634521 24 C 6.528304 7.614575 7.978370 7.373216 6.280876 25 C 7.830583 8.828309 9.072769 8.406281 7.392636 26 C 8.943323 9.977820 10.316332 9.720128 8.697739 27 C 10.166140 11.138022 11.386073 10.745508 9.780217 28 C 10.405842 11.276596 11.354527 10.619425 9.736351 29 C 9.473193 10.279460 10.242679 9.435708 8.595026 30 C 8.151576 9.014715 9.045511 8.257065 7.347279 31 C 11.763797 12.586760 12.603750 11.848847 11.018750 32 H 4.720257 4.834681 5.028194 4.988397 4.798111 33 H 4.038663 5.142221 6.066015 6.018507 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854900 4.842412 3.895746 2.682899 37 H 7.271118 8.471707 9.144673 8.778456 7.659458 38 H 8.981286 10.084048 10.560351 10.053470 8.987969 39 H 11.041969 12.038058 12.346565 11.748935 10.772430 40 H 9.891166 10.599976 10.423628 9.551897 8.802982 41 H 7.491932 8.286525 8.203941 7.341497 6.471021 42 H 4.063083 5.009295 5.095981 4.185651 2.941320 43 H 4.396408 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820072 9.943146 11.274355 33 H 4.639551 5.305568 6.696609 7.286645 8.735951 34 H 3.873571 4.589525 6.227215 6.568467 7.934428 35 H 6.003412 7.062756 9.145541 8.886970 9.920778 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188088 4.829705 2.704388 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900452 4.611591 3.394762 41 H 4.463542 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070775 5.886011 7.080075 43 H 2.820030 3.545048 5.263217 5.458880 6.780429 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430871 13.668391 13.857194 12.835649 11.514142 33 H 9.603107 10.953032 11.495500 10.789306 9.417649 34 H 8.932021 10.209868 10.589725 9.770417 8.429315 35 H 11.160069 12.184482 12.100646 10.972622 9.829756 36 H 6.236589 7.305920 7.293706 6.205074 4.908853 37 H 2.875290 4.205555 5.250613 5.290533 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277216 9.426259 9.538243 8.525013 7.240131 43 H 7.781557 9.035022 9.399284 8.595106 7.269424 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915097 4.154028 0.000000 34 H 11.974340 5.002404 3.573597 0.000000 35 H 13.306761 5.622299 7.025663 4.250080 0.000000 36 H 8.609537 6.645363 5.405587 4.509025 5.823429 37 H 6.580795 10.678708 7.321901 6.973361 10.069459 38 H 4.567345 12.454011 9.342306 8.840920 11.431950 39 H 2.664983 14.565156 11.678416 11.017625 13.145916 40 H 2.667169 13.156265 11.406348 10.288277 11.096170 41 H 4.583888 10.745876 8.971204 7.883418 8.975163 42 H 10.860879 4.577993 3.827306 4.525936 6.130018 43 H 10.775109 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588171 2.203306 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528395 6.312002 4.945478 4.291354 0.000000 41 H 4.101784 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040819 8.443703 10.354560 8.865124 43 H 3.375782 6.084254 7.730595 9.851041 9.128658 41 42 43 41 H 0.000000 42 H 6.505547 0.000000 43 H 6.758604 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602795095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250782328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2591 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2275 2161. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000700 -0.000000191 -0.000000424 2 9 -0.000001874 0.000002024 0.000000736 3 9 0.000000441 0.000000021 0.000000191 4 8 -0.000001319 0.000000061 -0.000000496 5 1 -0.000001437 0.000000490 -0.000000230 6 7 -0.000002329 -0.000000200 -0.000001130 7 7 -0.000001133 -0.000000380 -0.000000747 8 7 -0.000001282 -0.000000490 -0.000000897 9 7 0.000000651 -0.000000218 0.000000110 10 7 0.000003627 -0.000000623 0.000001036 11 6 -0.000001797 -0.000000184 -0.000000901 12 6 -0.000002014 -0.000000368 -0.000001095 13 6 -0.000000706 -0.000000633 -0.000000748 14 6 -0.000000698 -0.000000034 -0.000000315 15 6 -0.000000685 0.000000530 0.000000120 16 6 -0.000001313 0.000001049 0.000000219 17 6 -0.000001292 0.000001548 0.000000611 18 6 -0.000000685 0.000001542 0.000000876 19 6 -0.000000114 0.000000992 0.000000721 20 6 -0.000000160 0.000000556 0.000000327 21 6 -0.000000026 -0.000000142 -0.000000116 22 6 0.000000032 -0.000000160 -0.000000106 23 6 -0.000000114 -0.000000279 -0.000000259 24 6 0.000000595 -0.000000296 0.000000032 25 6 0.000001253 -0.000000365 0.000000246 26 6 0.000001207 -0.000000469 0.000000136 27 6 0.000001829 -0.000000532 0.000000358 28 6 0.000002481 -0.000000509 0.000000646 29 6 0.000002510 -0.000000390 0.000000747 30 6 0.000001910 -0.000000338 0.000000541 31 6 0.000003100 -0.000000558 0.000000883 32 1 -0.000001868 -0.000000083 -0.000000841 33 1 -0.000002248 -0.000000435 -0.000001252 34 1 -0.000001778 0.000001060 0.000000059 35 1 -0.000000701 0.000001966 0.000001183 36 1 0.000000471 -0.000000136 0.000000086 37 1 -0.000000287 -0.000000324 -0.000000357 38 1 0.000000706 -0.000000510 -0.000000091 39 1 0.000001789 -0.000000618 0.000000282 40 1 0.000003027 -0.000000366 0.000000985 41 1 0.000001924 -0.000000247 0.000000611 42 1 -0.000000198 -0.000000770 -0.000000663 43 1 -0.000000790 -0.000000990 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000009 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 DE= 5.46D-12 DEPred=-2.16D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00340 0.00527 0.00623 0.01027 Eigenvalues --- 0.01189 0.01335 0.01505 0.01612 0.01839 Eigenvalues --- 0.01866 0.01882 0.01935 0.02075 0.02118 Eigenvalues --- 0.02123 0.02169 0.02183 0.02188 0.02208 Eigenvalues --- 0.02225 0.02227 0.02253 0.02256 0.02261 Eigenvalues --- 0.02285 0.02360 0.02475 0.02492 0.02510 Eigenvalues --- 0.02611 0.03672 0.04641 0.04952 0.05371 Eigenvalues --- 0.05544 0.06400 0.06537 0.07169 0.07567 Eigenvalues --- 0.07902 0.08273 0.09207 0.11899 0.12790 Eigenvalues --- 0.14889 0.15734 0.15885 0.15963 0.15988 Eigenvalues --- 0.16004 0.16006 0.16013 0.16050 0.16109 Eigenvalues --- 0.16138 0.16924 0.19835 0.21959 0.22050 Eigenvalues --- 0.22832 0.23060 0.23171 0.23650 0.23734 Eigenvalues --- 0.23891 0.24157 0.24490 0.24891 0.25038 Eigenvalues --- 0.25104 0.25406 0.25840 0.26296 0.26714 Eigenvalues --- 0.27980 0.28967 0.32876 0.33720 0.34710 Eigenvalues --- 0.34918 0.35428 0.35492 0.35800 0.35841 Eigenvalues --- 0.35872 0.35894 0.35952 0.36111 0.36210 Eigenvalues --- 0.36357 0.36463 0.36863 0.38556 0.40268 Eigenvalues --- 0.41104 0.41426 0.42109 0.42309 0.42971 Eigenvalues --- 0.44078 0.45270 0.45371 0.46223 0.46552 Eigenvalues --- 0.46978 0.47268 0.47300 0.48455 0.49593 Eigenvalues --- 0.50356 0.52140 0.52497 0.52753 0.53345 Eigenvalues --- 0.54406 0.54998 0.55803 0.56591 0.57240 Eigenvalues --- 0.60677 0.67029 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.92177545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01627447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 -0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 -0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23108 A52 1.99504 0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77127 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08187 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94138 D33 -2.99287 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86314 D36 -0.88918 0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 -0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24055 D39 -0.06796 0.00000 0.00000 -0.00000 -0.00000 -0.06796 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95859 -0.00000 0.00000 -0.00000 -0.00000 1.95859 D42 -1.09424 0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 -0.00000 -0.00000 -2.20631 D44 1.02404 0.00000 0.00000 -0.00000 -0.00000 1.02404 D45 0.09738 0.00000 0.00000 0.00000 0.00000 0.09738 D46 -3.02965 0.00000 0.00000 0.00000 0.00000 -3.02965 D47 -1.95866 0.00000 0.00000 0.00000 0.00000 -1.95866 D48 1.19749 0.00000 0.00000 0.00000 0.00000 1.19749 D49 2.23054 0.00000 0.00000 0.00000 0.00000 2.23054 D50 -0.89650 0.00000 0.00000 0.00000 0.00000 -0.89650 D51 -3.08458 0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D53 -0.02890 0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04532 0.00000 0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D57 -3.00886 0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09019 0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 0.00000 0.00000 -0.00000 -0.00000 -3.11021 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08290 0.00000 0.00000 0.00003 0.00003 -3.08288 D80 0.05961 0.00000 0.00000 0.00003 0.00003 0.05964 D81 0.06968 0.00000 0.00000 0.00003 0.00003 0.06971 D82 -3.07099 0.00000 0.00000 0.00003 0.00003 -3.07096 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.065746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234556 5.339242 7.762822 2 9 0 -0.205382 7.360603 1.438995 3 9 0 3.014100 10.099902 4.844394 4 8 0 2.772658 5.895585 5.090521 5 1 0 1.828424 5.707030 5.027916 6 7 0 4.863597 6.233796 1.515670 7 7 0 4.814776 8.237677 2.555545 8 7 0 4.708164 7.232050 3.451988 9 7 0 1.910316 7.712385 8.767077 10 7 0 -0.147522 9.180613 15.916536 11 6 0 4.909351 7.586597 1.414655 12 6 0 4.727066 6.049497 2.812882 13 6 0 4.453258 7.510478 4.840396 14 6 0 2.961325 7.288549 5.176004 15 6 0 2.067517 8.055135 4.155630 16 6 0 1.279254 7.344918 3.251174 17 6 0 0.549936 8.053053 2.313611 18 6 0 0.528566 9.445547 2.292491 19 6 0 1.344445 10.141795 3.162644 20 6 0 2.109333 9.440846 4.048456 21 6 0 2.608441 7.816492 6.502835 22 6 0 2.242756 7.100837 7.623241 23 6 0 1.787144 5.499172 9.375396 24 6 0 1.659701 6.842564 9.748998 25 6 0 1.274806 7.322415 11.081728 26 6 0 1.074052 6.440064 12.146250 27 6 0 0.708112 6.913919 13.392115 28 6 0 0.538681 8.287166 13.587778 29 6 0 0.739218 9.178501 12.529519 30 6 0 1.104579 8.694547 11.288346 31 6 0 0.160041 8.780458 14.873293 32 1 0 5.021934 8.105082 0.477128 33 1 0 4.642250 5.110022 3.330443 34 1 0 1.262778 6.266344 3.217901 35 1 0 -0.169677 9.935212 1.620821 36 1 0 2.621438 8.890271 6.623831 37 1 0 1.628321 4.625703 9.985656 38 1 0 1.205927 5.376105 12.013721 39 1 0 0.554477 6.228957 14.212688 40 1 0 0.607435 10.239045 12.685564 41 1 0 1.261314 9.373136 10.463309 42 1 0 4.733543 8.540416 5.025241 43 1 0 5.043991 6.844280 5.465788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073188 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444212 4.553772 0.964909 0.000000 6 N 6.836592 5.193276 5.426585 4.155235 4.671791 7 N 6.494166 5.217080 3.456754 4.010205 4.629804 8 N 5.318340 5.311459 3.610156 2.866550 3.619687 9 N 2.597204 7.635491 4.722925 4.190640 4.243758 10 N 9.322740 14.591607 11.551333 11.684240 11.598802 11 C 7.245989 5.119781 4.655297 4.575694 5.106911 12 C 5.587394 5.285415 4.844283 3.005169 3.664121 13 C 4.263505 5.770175 2.962484 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518386 3.609508 2.356159 2.456604 2.516276 16 C 5.028947 2.342730 3.624634 2.777412 2.478120 17 C 6.316377 1.347199 4.082470 4.160095 3.808649 18 C 7.049586 2.369414 3.621915 5.046499 4.811308 19 C 6.709579 3.620491 2.370187 4.877172 4.835351 20 C 5.534921 4.061354 1.373490 3.754301 3.870353 21 C 2.804305 5.811016 2.851131 2.389871 2.689543 22 C 1.767135 6.656257 4.160692 2.854488 2.974909 23 C 1.681116 8.391755 6.572832 4.414582 4.352643 24 C 2.556429 8.532470 6.041506 4.882300 4.858655 25 C 3.983621 9.755753 7.045844 6.338294 6.290041 26 C 4.666157 10.822646 8.394957 7.277708 7.195631 27 C 6.041406 11.996295 9.409124 8.614861 8.524759 28 C 6.745099 12.206764 9.266093 9.105696 9.032817 29 C 6.300583 11.278154 8.067541 8.381593 8.337358 30 C 4.996422 10.025224 6.866281 7.002122 6.974396 31 C 8.167274 13.514062 10.510252 10.528574 10.448010 32 H 8.276514 5.366961 5.204202 5.587890 6.054653 33 H 5.049308 5.669411 5.462767 2.685211 3.339977 34 H 4.739217 2.552920 4.517607 2.433907 1.977104 35 H 8.039121 2.581268 4.533760 6.083974 5.786038 36 H 3.749238 6.100272 2.187188 3.367796 3.648128 37 H 2.411980 9.159015 7.636741 5.185022 5.078238 38 H 4.373737 10.851491 8.773996 7.117247 7.021288 39 H 6.724212 12.846215 10.430671 9.393902 9.287378 40 H 7.133652 11.637501 8.203374 9.013242 8.981624 41 H 4.950972 9.361609 5.930653 6.576045 6.580687 42 H 4.897632 6.216598 2.328345 3.293093 4.058054 43 H 3.928668 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529971 14.283893 13.518119 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793505 14.327291 13 C 3.584983 2.424883 1.438810 4.682536 12.109393 14 C 4.257838 3.347077 2.454968 3.765642 11.340365 15 C 4.254966 3.184497 2.854049 4.626838 12.020483 16 C 4.134499 3.712254 3.436639 5.564033 12.876990 17 C 4.749113 4.275684 4.388714 6.604084 13.667386 18 C 5.450806 4.460912 4.869604 6.843490 13.643383 19 C 5.510845 4.004676 4.457010 6.134486 12.876786 20 C 4.928097 3.315994 3.462438 5.029172 12.083562 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472281 7.948354 6.828029 2.298594 7.751287 24 C 8.855690 7.977882 7.006936 1.335502 6.838937 25 C 10.274920 9.277116 8.367141 2.431781 5.371339 26 C 11.287712 10.450169 9.456437 3.706339 4.818497 27 C 12.600817 11.663973 10.719503 4.844979 3.498959 28 C 12.986802 11.832058 11.010544 5.044890 2.586936 29 C 12.123806 10.815520 10.096671 4.204395 3.501171 30 C 10.755962 9.499268 8.748327 2.823234 4.819145 31 C 14.388711 13.179077 12.390689 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145989 3.226834 2.126528 6.617608 14.068453 34 H 3.983033 4.116012 3.585815 5.770936 13.104856 35 H 6.248631 5.347907 5.869718 7.767646 14.315635 36 H 6.178790 4.667715 4.143031 2.546883 9.700815 37 H 9.208346 8.854738 7.679016 3.330475 7.686102 38 H 11.150034 10.519956 9.434694 4.061412 5.615877 39 H 13.408311 12.572751 11.578081 5.804613 3.479681 40 H 12.606486 11.150089 10.541201 4.841080 3.482732 41 H 10.143576 8.743516 8.100841 2.460995 5.635564 42 H 4.201726 2.489507 2.046360 4.759998 11.952195 43 H 4.001083 3.234750 2.078108 4.633792 11.900773 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075392 3.709127 3.553496 2.556856 1.394205 17 C 4.475512 4.659606 4.681341 3.820021 2.386649 18 C 4.839170 5.425068 5.063548 4.345757 2.787992 19 C 4.721553 5.320843 4.404929 3.848238 2.421364 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774455 5.515131 3.577478 2.557450 3.600795 23 C 8.802211 7.211975 5.632028 4.713329 5.818721 24 C 8.976363 7.625444 5.687218 4.775501 5.737805 25 C 10.331119 9.050538 7.006579 6.141911 7.009715 26 C 11.453872 10.030394 8.120365 7.270905 8.212517 27 C 12.710722 11.349863 9.354886 8.527708 9.405478 28 C 12.952933 11.774893 9.614772 8.810470 9.558064 29 C 11.977661 10.959317 8.700517 7.910996 8.552681 30 C 10.639249 9.589170 7.361503 6.541029 7.225769 31 C 14.321877 13.182161 10.986517 10.203450 10.910217 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276945 3.494618 3.789396 2.786420 2.174101 35 H 5.599556 6.363796 6.133232 5.426540 3.868460 36 H 5.836920 5.198750 2.905173 2.185690 2.663888 37 H 9.643345 7.942172 6.540328 5.656890 6.778134 38 H 11.442981 9.874579 8.158266 7.313907 8.346804 39 H 13.586676 12.140769 10.231453 9.411552 10.332890 40 H 12.352140 11.488844 9.153256 8.404744 8.925306 41 H 9.918570 9.032554 6.728681 5.932211 6.494143 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544350 4.673650 4.970583 4.261643 2.985233 22 C 4.483624 5.653718 6.070668 5.472780 4.274639 23 C 6.416450 7.610638 8.205209 7.768412 6.634523 24 C 6.528309 7.614581 7.978377 7.373220 6.280878 25 C 7.830588 8.828316 9.072776 8.406287 7.392639 26 C 8.943335 9.977837 10.316349 9.720139 8.697745 27 C 10.166152 11.138039 11.386090 10.745520 9.780223 28 C 10.405847 11.276603 11.354535 10.619432 9.736355 29 C 9.473191 10.279458 10.242678 9.435708 8.595027 30 C 8.151573 9.014711 9.045508 8.257064 7.347279 31 C 11.763802 12.586769 12.603759 11.848854 11.018754 32 H 4.720258 4.834681 5.028195 4.988399 4.798113 33 H 4.038661 5.142219 6.066013 6.018506 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895747 2.682899 37 H 7.271123 8.471713 9.144679 8.778460 7.659460 38 H 8.981305 10.084073 10.560374 10.053485 8.987976 39 H 11.041986 12.038080 12.346587 11.748950 10.772438 40 H 9.891159 10.599967 10.423620 9.551893 8.802981 41 H 7.491920 8.286510 8.203928 7.341489 6.471017 42 H 4.063082 5.009294 5.095980 4.185650 2.941320 43 H 4.396407 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315611 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746356 2.414127 30 C 5.092514 4.155521 3.786250 2.471354 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497490 7.732999 9.820072 9.943145 11.274355 33 H 4.639550 5.305566 6.696605 7.286642 8.735947 34 H 3.873572 4.589527 6.227220 6.568471 7.934432 35 H 6.003414 7.062760 9.145548 8.886978 9.920787 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188085 4.829703 2.704388 2.735943 2.159046 39 H 8.135162 6.857934 5.044942 4.639241 3.393734 40 H 6.935339 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058035 2.659464 2.141981 42 H 2.687640 3.876340 6.070773 5.886008 7.080072 43 H 2.820030 3.545045 5.263212 5.458875 6.780424 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430867 13.668388 13.857195 12.835654 11.514147 33 H 9.603098 10.953024 11.495496 10.789308 9.417651 34 H 8.932033 10.209880 10.589730 9.770415 8.429311 35 H 11.160089 12.184503 12.100657 10.972621 9.829752 36 H 6.236587 7.305919 7.293707 6.205077 4.908856 37 H 2.875289 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277205 9.426249 9.538241 8.525020 7.240139 43 H 7.781541 9.035007 9.399280 8.595112 7.269432 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915094 4.154028 0.000000 34 H 11.974346 5.002404 3.573594 0.000000 35 H 13.306772 5.622298 7.025661 4.250081 0.000000 36 H 8.609538 6.645364 5.405587 4.509025 5.823430 37 H 6.580792 10.678707 7.321898 6.973366 10.069467 38 H 4.567346 12.454003 9.342292 8.840940 11.431978 39 H 2.664983 14.565150 11.678405 11.017641 13.145944 40 H 2.667169 13.156273 11.406353 10.288269 11.096160 41 H 4.583888 10.745884 8.971211 7.883406 8.975147 42 H 10.860877 4.577992 3.827306 4.525935 6.130016 43 H 10.775105 5.145564 2.780062 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588167 2.203308 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311999 4.945479 4.291354 0.000000 41 H 4.101790 4.785495 4.287552 4.944019 2.473010 42 H 2.671868 7.040816 8.443683 10.354545 8.865137 43 H 3.375783 6.084249 7.730569 9.851021 9.128671 41 42 43 41 H 0.000000 42 H 6.505565 0.000000 43 H 6.758622 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354713 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601617594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249604831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2640 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2141 410. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000705 -0.000000172 -0.000000424 2 9 -0.000001883 0.000002009 0.000000722 3 9 0.000000424 -0.000000000 0.000000183 4 8 -0.000001330 0.000000066 -0.000000508 5 1 -0.000001431 0.000000480 -0.000000228 6 7 -0.000002344 -0.000000182 -0.000001134 7 7 -0.000001142 -0.000000367 -0.000000751 8 7 -0.000001272 -0.000000482 -0.000000896 9 7 0.000000662 -0.000000220 0.000000101 10 7 0.000003628 -0.000000621 0.000001036 11 6 -0.000001786 -0.000000212 -0.000000906 12 6 -0.000002006 -0.000000375 -0.000001097 13 6 -0.000000719 -0.000000619 -0.000000751 14 6 -0.000000696 -0.000000024 -0.000000330 15 6 -0.000000674 0.000000507 0.000000148 16 6 -0.000001289 0.000001044 0.000000245 17 6 -0.000001293 0.000001536 0.000000613 18 6 -0.000000701 0.000001540 0.000000867 19 6 -0.000000119 0.000001063 0.000000719 20 6 -0.000000126 0.000000531 0.000000348 21 6 -0.000000036 -0.000000100 -0.000000110 22 6 0.000000008 -0.000000192 -0.000000106 23 6 -0.000000086 -0.000000287 -0.000000271 24 6 0.000000602 -0.000000289 0.000000041 25 6 0.000001233 -0.000000359 0.000000234 26 6 0.000001204 -0.000000474 0.000000147 27 6 0.000001806 -0.000000542 0.000000351 28 6 0.000002483 -0.000000503 0.000000650 29 6 0.000002530 -0.000000389 0.000000752 30 6 0.000001910 -0.000000334 0.000000539 31 6 0.000003101 -0.000000563 0.000000879 32 1 -0.000001870 -0.000000082 -0.000000837 33 1 -0.000002241 -0.000000431 -0.000001253 34 1 -0.000001780 0.000001054 0.000000054 35 1 -0.000000703 0.000001967 0.000001186 36 1 0.000000470 -0.000000149 0.000000088 37 1 -0.000000285 -0.000000324 -0.000000366 38 1 0.000000691 -0.000000502 -0.000000084 39 1 0.000001784 -0.000000619 0.000000278 40 1 0.000003035 -0.000000364 0.000000986 41 1 0.000001938 -0.000000248 0.000000620 42 1 -0.000000197 -0.000000777 -0.000000666 43 1 -0.000000793 -0.000000995 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= 5.91D-12 DEPred=-2.07D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00328 0.00525 0.00623 0.01031 Eigenvalues --- 0.01189 0.01336 0.01505 0.01612 0.01839 Eigenvalues --- 0.01865 0.01884 0.01932 0.02075 0.02118 Eigenvalues --- 0.02123 0.02173 0.02183 0.02188 0.02206 Eigenvalues --- 0.02225 0.02226 0.02253 0.02256 0.02261 Eigenvalues --- 0.02285 0.02359 0.02475 0.02492 0.02511 Eigenvalues --- 0.02613 0.03674 0.04653 0.04967 0.05373 Eigenvalues --- 0.05543 0.06404 0.06556 0.07179 0.07562 Eigenvalues --- 0.07915 0.08273 0.09208 0.11888 0.12789 Eigenvalues --- 0.14880 0.15735 0.15891 0.15963 0.15989 Eigenvalues --- 0.16004 0.16006 0.16013 0.16051 0.16107 Eigenvalues --- 0.16140 0.16929 0.19827 0.21961 0.22052 Eigenvalues --- 0.22836 0.23060 0.23171 0.23651 0.23739 Eigenvalues --- 0.23899 0.24165 0.24507 0.24894 0.25037 Eigenvalues --- 0.25105 0.25418 0.25840 0.26306 0.26720 Eigenvalues --- 0.27998 0.28979 0.32920 0.33794 0.34716 Eigenvalues --- 0.34917 0.35425 0.35492 0.35801 0.35843 Eigenvalues --- 0.35872 0.35894 0.35952 0.36112 0.36210 Eigenvalues --- 0.36357 0.36472 0.36862 0.38543 0.40298 Eigenvalues --- 0.41107 0.41429 0.42170 0.42315 0.42972 Eigenvalues --- 0.44094 0.45278 0.45418 0.46224 0.46556 Eigenvalues --- 0.46969 0.47268 0.47307 0.48451 0.49614 Eigenvalues --- 0.50338 0.52145 0.52509 0.52790 0.53307 Eigenvalues --- 0.54389 0.54973 0.55787 0.56606 0.57246 Eigenvalues --- 0.60682 0.67081 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.92056045D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00848076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 -0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 -0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 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2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 -0.00000 0.00000 -0.00000 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0.00792 D27 -3.08187 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94138 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 -0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86314 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98867 -0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24055 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 0.00000 0.00000 1.95860 D42 -1.09424 -0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09738 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0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 -0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08288 -0.00000 0.00000 -0.00003 -0.00003 -3.08291 D80 0.05964 -0.00000 0.00000 -0.00003 -0.00003 0.05961 D81 0.06971 -0.00000 0.00000 -0.00003 -0.00003 0.06968 D82 -3.07096 -0.00000 0.00000 -0.00003 -0.00003 -3.07099 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.451955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234568 5.339242 7.762824 2 9 0 -0.205388 7.360587 1.439005 3 9 0 3.014093 10.099903 4.844391 4 8 0 2.772669 5.895584 5.090523 5 1 0 1.828437 5.707025 5.027919 6 7 0 4.863599 6.233804 1.515666 7 7 0 4.814769 8.237685 2.555541 8 7 0 4.708166 7.232058 3.451985 9 7 0 1.910320 7.712384 8.767077 10 7 0 -0.147530 9.180617 15.916532 11 6 0 4.909345 7.586605 1.414651 12 6 0 4.727073 6.049504 2.812879 13 6 0 4.453262 7.510486 4.840393 14 6 0 2.961331 7.288550 5.176004 15 6 0 2.067516 8.055131 4.155633 16 6 0 1.279254 7.344910 3.251180 17 6 0 0.549929 8.053041 2.313618 18 6 0 0.528553 9.445534 2.292497 19 6 0 1.344432 10.141787 3.162647 20 6 0 2.109326 9.440842 4.048457 21 6 0 2.608446 7.816492 6.502836 22 6 0 2.242763 7.100836 7.623242 23 6 0 1.787153 5.499172 9.375398 24 6 0 1.659705 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074016 6.440062 12.146241 27 6 0 0.708074 6.913918 13.392105 28 6 0 0.538677 8.287167 13.587775 29 6 0 0.739252 9.178505 12.529526 30 6 0 1.104615 8.694550 11.288354 31 6 0 0.160036 8.780461 14.873289 32 1 0 5.021922 8.105090 0.477124 33 1 0 4.642263 5.110030 3.330441 34 1 0 1.262782 6.266336 3.217907 35 1 0 -0.169695 9.935197 1.620830 36 1 0 2.621440 8.890271 6.623831 37 1 0 1.628334 4.625702 9.985657 38 1 0 1.205861 5.376100 12.013705 39 1 0 0.554408 6.228954 14.212670 40 1 0 0.607497 10.239052 12.685577 41 1 0 1.261379 9.373141 10.463323 42 1 0 4.733543 8.540424 5.025238 43 1 0 5.043999 6.844289 5.465784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073182 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444211 4.553772 0.964909 0.000000 6 N 6.836594 5.193279 5.426583 4.155235 4.671790 7 N 6.494167 5.217081 3.456750 4.010204 4.629803 8 N 5.318343 5.311461 3.610154 2.866551 3.619687 9 N 2.597204 7.635484 4.722925 4.190640 4.243757 10 N 9.322741 14.591594 11.551331 11.684241 11.598801 11 C 7.245990 5.119783 4.655294 4.575693 5.106909 12 C 5.587397 5.285418 4.844282 3.005169 3.664121 13 C 4.263508 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518383 3.609508 2.356159 2.456604 2.516276 16 C 5.028943 2.342730 3.624634 2.777412 2.478118 17 C 6.316372 1.347199 4.082469 4.160095 3.808648 18 C 7.049581 2.369414 3.621915 5.046499 4.811307 19 C 6.709576 3.620491 2.370187 4.877172 4.835350 20 C 5.534919 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811014 2.851131 2.389871 2.689544 22 C 1.767135 6.656253 4.160692 2.854488 2.974908 23 C 1.681116 8.391747 6.572832 4.414583 4.352641 24 C 2.556429 8.532462 6.041506 4.882300 4.858653 25 C 3.983621 9.755743 7.045844 6.338294 6.290039 26 C 4.666158 10.822621 8.394959 7.277708 7.195624 27 C 6.041406 11.996271 9.409125 8.614861 8.524753 28 C 6.745100 12.206752 9.266092 9.105696 9.032816 29 C 6.300584 11.278156 8.067538 8.381594 8.337362 30 C 4.996423 10.025229 6.866278 7.002123 6.974401 31 C 8.167275 13.514050 10.510250 10.528575 10.448009 32 H 8.276514 5.366962 5.204199 5.587889 6.054651 33 H 5.049312 5.669415 5.462766 2.685212 3.339978 34 H 4.739213 2.552920 4.517607 2.433908 1.977103 35 H 8.039115 2.581268 4.533760 6.083974 5.786036 36 H 3.749238 6.100271 2.187188 3.367797 3.648129 37 H 2.411980 9.159006 7.636741 5.185022 5.078235 38 H 4.373738 10.851456 8.774000 7.117247 7.021276 39 H 6.724213 12.846182 10.430673 9.393902 9.287368 40 H 7.133652 11.637513 8.203369 9.013242 8.981631 41 H 4.950973 9.361628 5.930648 6.576046 6.580697 42 H 4.897634 6.216600 2.328344 3.293093 4.058054 43 H 3.928672 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529972 14.283893 13.518121 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793507 14.327293 13 C 3.584983 2.424883 1.438810 4.682538 12.109396 14 C 4.257838 3.347076 2.454967 3.765642 11.340364 15 C 4.254965 3.184496 2.854049 4.626836 12.020478 16 C 4.134500 3.712254 3.436640 5.564028 12.876983 17 C 4.749115 4.275685 4.388715 6.604078 13.667375 18 C 5.450807 4.460912 4.869605 6.843484 13.643372 19 C 5.510845 4.004675 4.457011 6.134482 12.876777 20 C 4.928096 3.315992 3.462437 5.029170 12.083556 21 C 5.697585 4.541629 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472283 7.948356 6.828032 2.298594 7.751289 24 C 8.855692 7.977883 7.006939 1.335502 6.838937 25 C 10.274922 9.277117 8.367143 2.431781 5.371340 26 C 11.287719 10.450177 9.456447 3.706340 4.818497 27 C 12.600823 11.663980 10.719512 4.844979 3.498959 28 C 12.986804 11.832058 11.010547 5.044890 2.586936 29 C 12.123803 10.815514 10.096666 4.204394 3.501171 30 C 10.755958 9.499262 8.748322 2.823233 4.819145 31 C 14.388712 13.179077 12.390691 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617611 14.068457 34 H 3.983035 4.116013 3.585817 5.770932 13.104850 35 H 6.248633 5.347908 5.869720 7.767638 14.315620 36 H 6.178790 4.667713 4.143031 2.546883 9.700813 37 H 9.208348 8.854740 7.679019 3.330475 7.686105 38 H 11.150046 10.519969 9.434711 4.061414 5.615877 39 H 13.408320 12.572761 11.578094 5.804614 3.479681 40 H 12.606479 11.150078 10.541192 4.841078 3.482732 41 H 10.143569 8.743504 8.100829 2.460993 5.635564 42 H 4.201726 2.489508 2.046360 4.760000 11.952197 43 H 4.001083 3.234750 2.078108 4.633796 11.900779 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475512 4.659608 4.681342 3.820021 2.386649 18 C 4.839170 5.425070 5.063549 4.345757 2.787992 19 C 4.721552 5.320843 4.404929 3.848238 2.421364 20 C 4.267930 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515132 3.577480 2.557450 3.600792 23 C 8.802213 7.211979 5.632032 4.713329 5.818718 24 C 8.976364 7.625447 5.687221 4.775501 5.737802 25 C 10.331120 9.050541 7.006582 6.141911 7.009711 26 C 11.453878 10.030403 8.120376 7.270907 8.212509 27 C 12.710727 11.349871 9.354897 8.527709 9.405470 28 C 12.952933 11.774896 9.614775 8.810470 9.558060 29 C 11.977656 10.959314 8.700512 7.910995 8.552680 30 C 10.639244 9.589167 7.361497 6.541028 7.225770 31 C 14.321877 13.182163 10.986520 10.203449 10.910213 32 H 1.077245 3.125400 4.440164 5.195407 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494621 3.789397 2.786420 2.174101 35 H 5.599557 6.363798 6.133233 5.426539 3.868460 36 H 5.836918 5.198750 2.905173 2.185690 2.663887 37 H 9.643347 7.942175 6.540331 5.656890 6.778131 38 H 11.442993 9.874594 8.158285 7.313911 8.346794 39 H 13.586684 12.140780 10.231468 9.411554 10.332880 40 H 12.352131 11.488837 9.153245 8.404742 8.925308 41 H 9.918560 9.032546 6.728665 5.932208 6.494149 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673648 4.970582 4.261641 2.985232 22 C 4.483620 5.653714 6.070664 5.472777 4.274637 23 C 6.416444 7.610631 8.205201 7.768407 6.634520 24 C 6.528303 7.614574 7.978369 7.373215 6.280875 25 C 7.830582 8.828307 9.072767 8.406280 7.392635 26 C 8.943321 9.977817 10.316329 9.720126 8.697738 27 C 10.166138 11.138019 11.386070 10.745506 9.780216 28 C 10.405841 11.276594 11.354524 10.619424 9.736350 29 C 9.473193 10.279459 10.242678 9.435707 8.595025 30 C 8.151576 9.014715 9.045510 8.257064 7.347279 31 C 11.763795 12.586758 12.603747 11.848845 11.018749 32 H 4.720257 4.834681 5.028194 4.988397 4.798111 33 H 4.038664 5.142221 6.066015 6.018507 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854899 4.842411 3.895746 2.682898 37 H 7.271117 8.471706 9.144671 8.778455 7.659457 38 H 8.981284 10.084044 10.560347 10.053467 8.987968 39 H 11.041967 12.038054 12.346561 11.748932 10.772429 40 H 9.891166 10.599976 10.423628 9.551897 8.802981 41 H 7.491932 8.286526 8.203942 7.341497 6.471021 42 H 4.063084 5.009296 5.095982 4.185651 2.941320 43 H 4.396408 5.620845 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820072 9.943146 11.274355 33 H 4.639551 5.305568 6.696610 7.286646 8.735951 34 H 3.873571 4.589524 6.227214 6.568466 7.934426 35 H 6.003412 7.062755 9.145539 8.886968 9.920776 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188089 4.829705 2.704388 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935336 6.176547 5.900453 4.611591 3.394762 41 H 4.463542 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876342 6.070776 5.886011 7.080076 43 H 2.820030 3.545048 5.263218 5.458881 6.780430 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430872 13.668391 13.857194 12.835649 11.514141 33 H 9.603109 10.953033 11.495500 10.789307 9.417649 34 H 8.932019 10.209866 10.589724 9.770417 8.429315 35 H 11.160065 12.184478 12.100644 10.972621 9.829755 36 H 6.236590 7.305920 7.293706 6.205073 4.908852 37 H 2.875290 4.205555 5.250613 5.290534 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277218 9.426261 9.538244 8.525013 7.240131 43 H 7.781559 9.035024 9.399286 8.595106 7.269424 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915098 4.154028 0.000000 34 H 11.974339 5.002404 3.573598 0.000000 35 H 13.306758 5.622299 7.025664 4.250080 0.000000 36 H 8.609537 6.645362 5.405587 4.509025 5.823429 37 H 6.580795 10.678708 7.321902 6.973360 10.069458 38 H 4.567345 12.454012 9.342308 8.840918 11.431945 39 H 2.664983 14.565157 11.678418 11.017622 13.145912 40 H 2.667169 13.156264 11.406348 10.288277 11.096170 41 H 4.583888 10.745874 8.971204 7.883419 8.975164 42 H 10.860879 4.577993 3.827306 4.525937 6.130018 43 H 10.775111 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588172 2.203306 0.000000 39 H 8.303355 4.646651 2.446875 0.000000 40 H 6.528395 6.312002 4.945478 4.291354 0.000000 41 H 4.101783 4.785499 4.287552 4.944019 2.473010 42 H 2.671867 7.040819 8.443706 10.354563 8.865122 43 H 3.375782 6.084255 7.730599 9.851044 9.128657 41 42 43 41 H 0.000000 42 H 6.505545 0.000000 43 H 6.758602 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354710 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4603061106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4251048339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000030 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2811 2564. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2485 1703. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000703 -0.000000198 -0.000000421 2 9 -0.000001869 0.000002026 0.000000739 3 9 0.000000428 0.000000013 0.000000183 4 8 -0.000001323 0.000000037 -0.000000499 5 1 -0.000001429 0.000000495 -0.000000229 6 7 -0.000002328 -0.000000202 -0.000001116 7 7 -0.000001132 -0.000000367 -0.000000756 8 7 -0.000001285 -0.000000505 -0.000000886 9 7 0.000000656 -0.000000230 0.000000099 10 7 0.000003626 -0.000000620 0.000001045 11 6 -0.000001797 -0.000000186 -0.000000903 12 6 -0.000002015 -0.000000374 -0.000001116 13 6 -0.000000707 -0.000000635 -0.000000741 14 6 -0.000000701 -0.000000013 -0.000000300 15 6 -0.000000683 0.000000537 0.000000110 16 6 -0.000001318 0.000001054 0.000000213 17 6 -0.000001306 0.000001533 0.000000601 18 6 -0.000000688 0.000001541 0.000000873 19 6 -0.000000100 0.000000994 0.000000740 20 6 -0.000000146 0.000000570 0.000000328 21 6 -0.000000031 -0.000000154 -0.000000110 22 6 0.000000038 -0.000000133 -0.000000110 23 6 -0.000000116 -0.000000271 -0.000000260 24 6 0.000000584 -0.000000302 0.000000041 25 6 0.000001256 -0.000000369 0.000000247 26 6 0.000001209 -0.000000470 0.000000132 27 6 0.000001828 -0.000000527 0.000000361 28 6 0.000002481 -0.000000506 0.000000648 29 6 0.000002507 -0.000000391 0.000000749 30 6 0.000001908 -0.000000338 0.000000543 31 6 0.000003103 -0.000000566 0.000000866 32 1 -0.000001867 -0.000000082 -0.000000839 33 1 -0.000002249 -0.000000431 -0.000001249 34 1 -0.000001775 0.000001059 0.000000065 35 1 -0.000000703 0.000001967 0.000001180 36 1 0.000000471 -0.000000138 0.000000085 37 1 -0.000000285 -0.000000322 -0.000000355 38 1 0.000000708 -0.000000508 -0.000000091 39 1 0.000001790 -0.000000618 0.000000280 40 1 0.000003028 -0.000000369 0.000000984 41 1 0.000001924 -0.000000249 0.000000612 42 1 -0.000000200 -0.000000770 -0.000000664 43 1 -0.000000789 -0.000000986 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= -2.09D-11 DEPred=-2.45D-12 R= 8.53D+00 Trust test= 8.53D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00102 0.00341 0.00527 0.00623 0.01024 Eigenvalues --- 0.01190 0.01336 0.01504 0.01612 0.01839 Eigenvalues --- 0.01865 0.01882 0.01933 0.02075 0.02118 Eigenvalues --- 0.02123 0.02168 0.02183 0.02188 0.02206 Eigenvalues --- 0.02225 0.02227 0.02253 0.02255 0.02261 Eigenvalues --- 0.02285 0.02361 0.02476 0.02491 0.02511 Eigenvalues --- 0.02614 0.03673 0.04652 0.04972 0.05372 Eigenvalues --- 0.05544 0.06401 0.06536 0.07179 0.07572 Eigenvalues --- 0.07908 0.08273 0.09205 0.11896 0.12790 Eigenvalues --- 0.14868 0.15731 0.15882 0.15964 0.15989 Eigenvalues --- 0.16004 0.16006 0.16013 0.16051 0.16109 Eigenvalues --- 0.16138 0.16932 0.19828 0.21952 0.22049 Eigenvalues --- 0.22826 0.23057 0.23174 0.23653 0.23735 Eigenvalues --- 0.23886 0.24163 0.24491 0.24893 0.25040 Eigenvalues --- 0.25099 0.25421 0.25840 0.26314 0.26738 Eigenvalues --- 0.28003 0.28992 0.32917 0.33756 0.34715 Eigenvalues --- 0.34917 0.35426 0.35493 0.35800 0.35841 Eigenvalues --- 0.35873 0.35895 0.35952 0.36116 0.36212 Eigenvalues --- 0.36358 0.36470 0.36859 0.38574 0.40299 Eigenvalues --- 0.41120 0.41437 0.42119 0.42308 0.42972 Eigenvalues --- 0.44070 0.45270 0.45425 0.46226 0.46556 Eigenvalues --- 0.46976 0.47267 0.47309 0.48450 0.49604 Eigenvalues --- 0.50351 0.52142 0.52510 0.52781 0.53354 Eigenvalues --- 0.54400 0.54975 0.55760 0.56619 0.57246 Eigenvalues --- 0.60673 0.67002 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.92096666D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01991908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 -0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 -0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23108 A52 1.99504 0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77127 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08187 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94139 D33 -2.99287 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86314 D36 -0.88918 0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24054 D39 -0.06796 0.00000 0.00000 -0.00000 -0.00000 -0.06796 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95860 -0.00000 0.00000 -0.00000 -0.00000 1.95859 D42 -1.09424 0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 -0.00000 -0.00000 -2.20631 D44 1.02404 0.00000 0.00000 -0.00000 -0.00000 1.02404 D45 0.09738 0.00000 0.00000 0.00000 0.00000 0.09738 D46 -3.02965 0.00000 0.00000 0.00000 0.00000 -3.02965 D47 -1.95867 0.00000 0.00000 0.00000 0.00000 -1.95866 D48 1.19749 0.00000 0.00000 0.00000 0.00000 1.19749 D49 2.23054 0.00000 0.00000 0.00000 0.00000 2.23054 D50 -0.89650 0.00000 0.00000 0.00000 0.00000 -0.89650 D51 -3.08458 0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D53 -0.02890 0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04532 -0.00000 0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D57 -3.00886 0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09019 0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 0.00000 0.00000 -0.00000 -0.00000 -3.11021 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08291 0.00000 0.00000 0.00003 0.00003 -3.08287 D80 0.05961 0.00000 0.00000 0.00003 0.00003 0.05964 D81 0.06968 0.00000 0.00000 0.00004 0.00004 0.06971 D82 -3.07099 0.00000 0.00000 0.00004 0.00004 -3.07096 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.032377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234555 5.339242 7.762822 2 9 0 -0.205381 7.360604 1.438994 3 9 0 3.014100 10.099902 4.844394 4 8 0 2.772656 5.895585 5.090521 5 1 0 1.828423 5.707030 5.027915 6 7 0 4.863597 6.233795 1.515670 7 7 0 4.814776 8.237676 2.555546 8 7 0 4.708164 7.232049 3.451989 9 7 0 1.910316 7.712385 8.767077 10 7 0 -0.147521 9.180613 15.916537 11 6 0 4.909352 7.586596 1.414656 12 6 0 4.727066 6.049496 2.812883 13 6 0 4.453257 7.510478 4.840397 14 6 0 2.961325 7.288549 5.176004 15 6 0 2.067517 8.055135 4.155630 16 6 0 1.279254 7.344919 3.251173 17 6 0 0.549937 8.053054 2.313610 18 6 0 0.528567 9.445547 2.292489 19 6 0 1.344446 10.141796 3.162643 20 6 0 2.109333 9.440846 4.048455 21 6 0 2.608440 7.816492 6.502835 22 6 0 2.242755 7.100837 7.623241 23 6 0 1.787144 5.499172 9.375396 24 6 0 1.659700 6.842564 9.748998 25 6 0 1.274806 7.322415 11.081729 26 6 0 1.074055 6.440065 12.146251 27 6 0 0.708115 6.913919 13.392116 28 6 0 0.538681 8.287165 13.587778 29 6 0 0.739216 9.178500 12.529519 30 6 0 1.104577 8.694546 11.288346 31 6 0 0.160042 8.780458 14.873293 32 1 0 5.021935 8.105081 0.477129 33 1 0 4.642249 5.110021 3.330444 34 1 0 1.262778 6.266345 3.217900 35 1 0 -0.169675 9.935213 1.620819 36 1 0 2.621437 8.890271 6.623831 37 1 0 1.628320 4.625703 9.985656 38 1 0 1.205932 5.376105 12.013722 39 1 0 0.554482 6.228957 14.212689 40 1 0 0.607431 10.239045 12.685564 41 1 0 1.261309 9.373135 10.463308 42 1 0 4.733542 8.540415 5.025241 43 1 0 5.043990 6.844279 5.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073189 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789252 4.444212 4.553772 0.964909 0.000000 6 N 6.836592 5.193276 5.426585 4.155235 4.671791 7 N 6.494165 5.217080 3.456754 4.010205 4.629804 8 N 5.318340 5.311459 3.610156 2.866550 3.619687 9 N 2.597204 7.635492 4.722925 4.190640 4.243758 10 N 9.322740 14.591609 11.551333 11.684240 11.598802 11 C 7.245989 5.119781 4.655298 4.575693 5.106911 12 C 5.587393 5.285415 4.844284 3.005169 3.664121 13 C 4.263505 5.770175 2.962484 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518386 3.609508 2.356159 2.456604 2.516276 16 C 5.028948 2.342730 3.624634 2.777412 2.478120 17 C 6.316378 1.347199 4.082470 4.160095 3.808649 18 C 7.049587 2.369414 3.621915 5.046499 4.811308 19 C 6.709580 3.620491 2.370187 4.877172 4.835351 20 C 5.534922 4.061354 1.373490 3.754301 3.870353 21 C 2.804305 5.811016 2.851131 2.389871 2.689543 22 C 1.767135 6.656258 4.160692 2.854488 2.974909 23 C 1.681116 8.391756 6.572832 4.414582 4.352643 24 C 2.556429 8.532472 6.041506 4.882300 4.858655 25 C 3.983621 9.755755 7.045844 6.338294 6.290041 26 C 4.666157 10.822648 8.394957 7.277708 7.195631 27 C 6.041406 11.996297 9.409124 8.614861 8.524760 28 C 6.745099 12.206765 9.266093 9.105696 9.032817 29 C 6.300583 11.278154 8.067541 8.381593 8.337358 30 C 4.996422 10.025225 6.866281 7.002122 6.974396 31 C 8.167274 13.514064 10.510252 10.528574 10.448010 32 H 8.276513 5.366960 5.204203 5.587890 6.054653 33 H 5.049307 5.669411 5.462767 2.685211 3.339977 34 H 4.739218 2.552920 4.517607 2.433907 1.977105 35 H 8.039121 2.581268 4.533760 6.083974 5.786038 36 H 3.749238 6.100272 2.187187 3.367796 3.648128 37 H 2.411981 9.159017 7.636741 5.185022 5.078238 38 H 4.373737 10.851494 8.773995 7.117247 7.021289 39 H 6.724212 12.846218 10.430670 9.393902 9.287379 40 H 7.133652 11.637501 8.203375 9.013242 8.981623 41 H 4.950972 9.361608 5.930654 6.576045 6.580686 42 H 4.897632 6.216598 2.328345 3.293093 4.058054 43 H 3.928667 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025681 0.000000 10 N 15.529971 14.283893 13.518119 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438810 4.682535 12.109393 14 C 4.257838 3.347077 2.454968 3.765642 11.340365 15 C 4.254966 3.184497 2.854049 4.626839 12.020484 16 C 4.134499 3.712254 3.436639 5.564033 12.876991 17 C 4.749113 4.275684 4.388714 6.604084 13.667387 18 C 5.450806 4.460912 4.869603 6.843491 13.643385 19 C 5.510845 4.004676 4.457010 6.134487 12.876787 20 C 4.928097 3.315994 3.462438 5.029173 12.083562 21 C 5.697585 4.541630 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472280 7.948354 6.828029 2.298594 7.751287 24 C 8.855690 7.977882 7.006936 1.335502 6.838937 25 C 10.274920 9.277116 8.367140 2.431781 5.371339 26 C 11.287711 10.450169 9.456436 3.706339 4.818497 27 C 12.600816 11.663973 10.719502 4.844979 3.498959 28 C 12.986802 11.832058 11.010544 5.044890 2.586936 29 C 12.123806 10.815520 10.096671 4.204395 3.501171 30 C 10.755962 9.499269 8.748327 2.823234 4.819145 31 C 14.388711 13.179076 12.390689 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145989 3.226834 2.126528 6.617608 14.068452 34 H 3.983032 4.116012 3.585815 5.770936 13.104857 35 H 6.248631 5.347906 5.869718 7.767646 14.315637 36 H 6.178791 4.667715 4.143032 2.546883 9.700815 37 H 9.208346 8.854738 7.679016 3.330475 7.686102 38 H 11.150033 10.519955 9.434693 4.061412 5.615877 39 H 13.408310 12.572750 11.578080 5.804613 3.479681 40 H 12.606486 11.150089 10.541202 4.841080 3.482732 41 H 10.143577 8.743517 8.100842 2.460996 5.635564 42 H 4.201726 2.489507 2.046360 4.759998 11.952195 43 H 4.001083 3.234750 2.078108 4.633792 11.900772 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075391 3.709127 3.553496 2.556856 1.394205 17 C 4.475511 4.659606 4.681341 3.820021 2.386649 18 C 4.839170 5.425068 5.063548 4.345757 2.787993 19 C 4.721553 5.320843 4.404929 3.848238 2.421364 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774455 5.515130 3.577478 2.557450 3.600795 23 C 8.802211 7.211975 5.632028 4.713329 5.818722 24 C 8.976363 7.625443 5.687217 4.775501 5.737806 25 C 10.331119 9.050537 7.006579 6.141911 7.009716 26 C 11.453872 10.030393 8.120363 7.270905 8.212518 27 C 12.710722 11.349862 9.354885 8.527708 9.405479 28 C 12.952933 11.774893 9.614772 8.810470 9.558065 29 C 11.977662 10.959317 8.700517 7.910996 8.552681 30 C 10.639249 9.589171 7.361503 6.541029 7.225769 31 C 14.321877 13.182160 10.986517 10.203450 10.910218 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276945 3.494618 3.789396 2.786420 2.174101 35 H 5.599556 6.363795 6.133231 5.426540 3.868460 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643345 7.942171 6.540328 5.656890 6.778134 38 H 11.442980 9.874578 8.158264 7.313907 8.346805 39 H 13.586675 12.140768 10.231452 9.411552 10.332891 40 H 12.352140 11.488844 9.153256 8.404744 8.925306 41 H 9.918570 9.032555 6.728681 5.932211 6.494143 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544350 4.673650 4.970584 4.261643 2.985233 22 C 4.483624 5.653719 6.070669 5.472780 4.274639 23 C 6.416451 7.610639 8.205209 7.768413 6.634524 24 C 6.528310 7.614582 7.978378 7.373221 6.280878 25 C 7.830589 8.828317 9.072777 8.406288 7.392640 26 C 8.943337 9.977839 10.316351 9.720141 8.697746 27 C 10.166154 11.138041 11.386092 10.745521 9.780224 28 C 10.405848 11.276605 11.354537 10.619433 9.736355 29 C 9.473192 10.279458 10.242678 9.435709 8.595027 30 C 8.151573 9.014712 9.045508 8.257064 7.347280 31 C 11.763804 12.586770 12.603760 11.848855 11.018755 32 H 4.720257 4.834681 5.028194 4.988399 4.798113 33 H 4.038661 5.142219 6.066013 6.018506 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895747 2.682899 37 H 7.271124 8.471714 9.144680 8.778460 7.659460 38 H 8.981307 10.084075 10.560377 10.053487 8.987977 39 H 11.041988 12.038083 12.346590 11.748952 10.772439 40 H 9.891159 10.599967 10.423620 9.551893 8.802981 41 H 7.491920 8.286510 8.203927 7.341489 6.471017 42 H 4.063082 5.009294 5.095980 4.185650 2.941319 43 H 4.396407 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315611 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746356 2.414127 30 C 5.092514 4.155521 3.786250 2.471354 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497490 7.732999 9.820071 9.943145 11.274355 33 H 4.639550 5.305565 6.696605 7.286641 8.735947 34 H 3.873572 4.589527 6.227220 6.568472 7.934433 35 H 6.003414 7.062760 9.145549 8.886979 9.920789 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188085 4.829702 2.704388 2.735943 2.159046 39 H 8.135162 6.857934 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876340 6.070772 5.886008 7.080072 43 H 2.820029 3.545044 5.263211 5.458874 6.780423 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430867 13.668387 13.857195 12.835654 11.514147 33 H 9.603097 10.953022 11.495496 10.789308 9.417651 34 H 8.932035 10.209881 10.589731 9.770415 8.429311 35 H 11.160092 12.184505 12.100659 10.972622 9.829753 36 H 6.236587 7.305919 7.293707 6.205077 4.908856 37 H 2.875289 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277204 9.426248 9.538241 8.525021 7.240140 43 H 7.781539 9.035006 9.399279 8.595112 7.269432 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915094 4.154028 0.000000 34 H 11.974346 5.002404 3.573594 0.000000 35 H 13.306774 5.622298 7.025661 4.250081 0.000000 36 H 8.609538 6.645364 5.405587 4.509025 5.823431 37 H 6.580792 10.678707 7.321897 6.973367 10.069468 38 H 4.567346 12.454002 9.342291 8.840941 11.431981 39 H 2.664983 14.565150 11.678404 11.017643 13.145947 40 H 2.667169 13.156273 11.406354 10.288269 11.096161 41 H 4.583888 10.745885 8.971212 7.883405 8.975146 42 H 10.860877 4.577992 3.827307 4.525935 6.130016 43 H 10.775104 5.145564 2.780062 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588167 2.203308 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101790 4.785495 4.287552 4.944019 2.473010 42 H 2.671868 7.040816 8.443682 10.354544 8.865138 43 H 3.375783 6.084249 7.730566 9.851019 9.128671 41 42 43 41 H 0.000000 42 H 6.505566 0.000000 43 H 6.758623 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354713 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601458145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249445381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2422 2178. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000709 -0.000000175 -0.000000418 2 9 -0.000001885 0.000002006 0.000000719 3 9 0.000000425 -0.000000002 0.000000180 4 8 -0.000001334 0.000000064 -0.000000507 5 1 -0.000001430 0.000000478 -0.000000228 6 7 -0.000002344 -0.000000180 -0.000001139 7 7 -0.000001142 -0.000000376 -0.000000751 8 7 -0.000001274 -0.000000486 -0.000000895 9 7 0.000000662 -0.000000228 0.000000098 10 7 0.000003628 -0.000000621 0.000001035 11 6 -0.000001784 -0.000000207 -0.000000910 12 6 -0.000002006 -0.000000369 -0.000001088 13 6 -0.000000720 -0.000000619 -0.000000751 14 6 -0.000000698 -0.000000012 -0.000000329 15 6 -0.000000673 0.000000494 0.000000151 16 6 -0.000001281 0.000001050 0.000000251 17 6 -0.000001294 0.000001530 0.000000613 18 6 -0.000000709 0.000001523 0.000000860 19 6 -0.000000121 0.000001108 0.000000714 20 6 -0.000000118 0.000000509 0.000000366 21 6 -0.000000036 -0.000000102 -0.000000114 22 6 0.000000007 -0.000000188 -0.000000095 23 6 -0.000000080 -0.000000286 -0.000000281 24 6 0.000000607 -0.000000282 0.000000040 25 6 0.000001231 -0.000000358 0.000000230 26 6 0.000001204 -0.000000474 0.000000145 27 6 0.000001805 -0.000000541 0.000000353 28 6 0.000002483 -0.000000503 0.000000653 29 6 0.000002532 -0.000000389 0.000000753 30 6 0.000001910 -0.000000338 0.000000537 31 6 0.000003100 -0.000000564 0.000000878 32 1 -0.000001870 -0.000000081 -0.000000839 33 1 -0.000002241 -0.000000432 -0.000001252 34 1 -0.000001780 0.000001055 0.000000054 35 1 -0.000000705 0.000001969 0.000001185 36 1 0.000000468 -0.000000151 0.000000088 37 1 -0.000000286 -0.000000322 -0.000000369 38 1 0.000000689 -0.000000501 -0.000000083 39 1 0.000001783 -0.000000619 0.000000277 40 1 0.000003035 -0.000000363 0.000000986 41 1 0.000001939 -0.000000248 0.000000621 42 1 -0.000000195 -0.000000777 -0.000000667 43 1 -0.000000793 -0.000000994 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000012 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= 6.82D-12 DEPred=-3.03D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00101 0.00327 0.00524 0.00623 0.01029 Eigenvalues --- 0.01189 0.01336 0.01506 0.01612 0.01840 Eigenvalues --- 0.01864 0.01884 0.01932 0.02076 0.02118 Eigenvalues --- 0.02123 0.02174 0.02183 0.02188 0.02204 Eigenvalues --- 0.02225 0.02227 0.02253 0.02256 0.02262 Eigenvalues --- 0.02285 0.02360 0.02476 0.02492 0.02511 Eigenvalues --- 0.02616 0.03675 0.04660 0.04987 0.05374 Eigenvalues --- 0.05543 0.06407 0.06557 0.07188 0.07564 Eigenvalues --- 0.07917 0.08273 0.09206 0.11897 0.12791 Eigenvalues --- 0.14863 0.15731 0.15891 0.15963 0.15989 Eigenvalues --- 0.16004 0.16007 0.16013 0.16052 0.16107 Eigenvalues --- 0.16142 0.16940 0.19824 0.21957 0.22052 Eigenvalues --- 0.22834 0.23055 0.23177 0.23654 0.23740 Eigenvalues --- 0.23895 0.24170 0.24510 0.24896 0.25038 Eigenvalues --- 0.25102 0.25431 0.25840 0.26324 0.26742 Eigenvalues --- 0.28018 0.29003 0.32948 0.33818 0.34726 Eigenvalues --- 0.34916 0.35422 0.35493 0.35802 0.35842 Eigenvalues --- 0.35872 0.35895 0.35952 0.36117 0.36214 Eigenvalues --- 0.36358 0.36477 0.36859 0.38557 0.40319 Eigenvalues --- 0.41125 0.41436 0.42182 0.42324 0.42973 Eigenvalues --- 0.44101 0.45281 0.45458 0.46228 0.46563 Eigenvalues --- 0.46972 0.47266 0.47314 0.48444 0.49619 Eigenvalues --- 0.50344 0.52149 0.52517 0.52811 0.53308 Eigenvalues --- 0.54369 0.54941 0.55750 0.56647 0.57252 Eigenvalues --- 0.60685 0.67088 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.01531938D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01002322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 -0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 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2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13583 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 -0.00000 0.00000 -0.00000 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0.00792 D27 -3.08187 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94139 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 -0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86314 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98867 -0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24054 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 0.00000 0.00000 1.95860 D42 -1.09424 -0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09738 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0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 -0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 -0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 -0.00004 -0.00004 -3.08291 D80 0.05964 -0.00000 0.00000 -0.00004 -0.00004 0.05961 D81 0.06971 -0.00000 0.00000 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0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.486447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234569 5.339242 7.762824 2 9 0 -0.205389 7.360586 1.439007 3 9 0 3.014092 10.099903 4.844391 4 8 0 2.772671 5.895584 5.090523 5 1 0 1.828438 5.707025 5.027919 6 7 0 4.863599 6.233805 1.515666 7 7 0 4.814768 8.237686 2.555541 8 7 0 4.708166 7.232059 3.451985 9 7 0 1.910321 7.712384 8.767077 10 7 0 -0.147532 9.180617 15.916531 11 6 0 4.909344 7.586606 1.414650 12 6 0 4.727074 6.049505 2.812879 13 6 0 4.453263 7.510486 4.840393 14 6 0 2.961332 7.288550 5.176005 15 6 0 2.067516 8.055130 4.155633 16 6 0 1.279254 7.344909 3.251181 17 6 0 0.549929 8.053040 2.313619 18 6 0 0.528552 9.445533 2.292499 19 6 0 1.344431 10.141786 3.162648 20 6 0 2.109326 9.440841 4.048457 21 6 0 2.608447 7.816492 6.502836 22 6 0 2.242764 7.100836 7.623242 23 6 0 1.787154 5.499172 9.375398 24 6 0 1.659705 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074011 6.440062 12.146239 27 6 0 0.708069 6.913917 13.392103 28 6 0 0.538677 8.287168 13.587775 29 6 0 0.739256 9.178505 12.529526 30 6 0 1.104619 8.694550 11.288354 31 6 0 0.160034 8.780461 14.873288 32 1 0 5.021920 8.105091 0.477123 33 1 0 4.642265 5.110030 3.330441 34 1 0 1.262782 6.266335 3.217908 35 1 0 -0.169697 9.935195 1.620832 36 1 0 2.621441 8.890271 6.623831 37 1 0 1.628335 4.625702 9.985657 38 1 0 1.205853 5.376099 12.013703 39 1 0 0.554400 6.228953 14.212668 40 1 0 0.607504 10.239053 12.685579 41 1 0 1.261386 9.373141 10.463325 42 1 0 4.733543 8.540425 5.025237 43 1 0 5.044000 6.844290 5.465783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073181 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789249 4.444210 4.553771 0.964909 0.000000 6 N 6.836595 5.193279 5.426582 4.155235 4.671790 7 N 6.494167 5.217081 3.456750 4.010204 4.629802 8 N 5.318343 5.311461 3.610154 2.866551 3.619687 9 N 2.597204 7.635483 4.722925 4.190640 4.243757 10 N 9.322741 14.591592 11.551331 11.684241 11.598801 11 C 7.245991 5.119783 4.655294 4.575693 5.106909 12 C 5.587398 5.285418 4.844282 3.005169 3.664121 13 C 4.263509 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518383 3.609508 2.356159 2.456604 2.516275 16 C 5.028942 2.342730 3.624634 2.777412 2.478118 17 C 6.316371 1.347199 4.082469 4.160095 3.808648 18 C 7.049580 2.369414 3.621915 5.046498 4.811307 19 C 6.709575 3.620491 2.370187 4.877172 4.835350 20 C 5.534919 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811014 2.851131 2.389871 2.689544 22 C 1.767135 6.656252 4.160692 2.854488 2.974908 23 C 1.681116 8.391745 6.572832 4.414583 4.352640 24 C 2.556429 8.532460 6.041506 4.882300 4.858653 25 C 3.983621 9.755742 7.045844 6.338294 6.290039 26 C 4.666158 10.822618 8.394959 7.277708 7.195623 27 C 6.041406 11.996267 9.409125 8.614861 8.524752 28 C 6.745100 12.206750 9.266092 9.105696 9.032816 29 C 6.300584 11.278156 8.067537 8.381594 8.337362 30 C 4.996423 10.025229 6.866277 7.002123 6.974401 31 C 8.167275 13.514048 10.510250 10.528575 10.448008 32 H 8.276514 5.366961 5.204198 5.587889 6.054651 33 H 5.049313 5.669415 5.462766 2.685212 3.339978 34 H 4.739212 2.552920 4.517607 2.433908 1.977103 35 H 8.039114 2.581268 4.533760 6.083974 5.786036 36 H 3.749238 6.100271 2.187188 3.367797 3.648129 37 H 2.411980 9.159005 7.636741 5.185022 5.078235 38 H 4.373738 10.851451 8.774000 7.117247 7.021275 39 H 6.724213 12.846177 10.430673 9.393901 9.287367 40 H 7.133652 11.637514 8.203368 9.013242 8.981632 41 H 4.950973 9.361630 5.930647 6.576046 6.580699 42 H 4.897635 6.216600 2.328344 3.293093 4.058054 43 H 3.928673 6.636082 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529973 14.283893 13.518121 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793507 14.327293 13 C 3.584983 2.424883 1.438810 4.682538 12.109396 14 C 4.257838 3.347076 2.454967 3.765642 11.340364 15 C 4.254965 3.184496 2.854049 4.626835 12.020478 16 C 4.134500 3.712254 3.436640 5.564027 12.876981 17 C 4.749115 4.275685 4.388716 6.604077 13.667373 18 C 5.450807 4.460912 4.869605 6.843483 13.643370 19 C 5.510845 4.004675 4.457011 6.134481 12.876775 20 C 4.928096 3.315992 3.462437 5.029169 12.083555 21 C 5.697584 4.541629 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472283 7.948356 6.828033 2.298594 7.751289 24 C 8.855692 7.977884 7.006940 1.335502 6.838937 25 C 10.274922 9.277117 8.367144 2.431781 5.371340 26 C 11.287719 10.450178 9.456448 3.706340 4.818497 27 C 12.600823 11.663980 10.719513 4.844979 3.498959 28 C 12.986804 11.832058 11.010547 5.044890 2.586936 29 C 12.123802 10.815513 10.096666 4.204394 3.501171 30 C 10.755958 9.499261 8.748321 2.823233 4.819145 31 C 14.388713 13.179077 12.390691 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617611 14.068457 34 H 3.983035 4.116013 3.585817 5.770931 13.104849 35 H 6.248633 5.347908 5.869720 7.767637 14.315617 36 H 6.178789 4.667713 4.143031 2.546883 9.700813 37 H 9.208349 8.854740 7.679019 3.330475 7.686106 38 H 11.150047 10.519971 9.434713 4.061414 5.615877 39 H 13.408321 12.572762 11.578095 5.804614 3.479681 40 H 12.606479 11.150077 10.541191 4.841078 3.482732 41 H 10.143568 8.743502 8.100828 2.460993 5.635564 42 H 4.201726 2.489508 2.046360 4.760000 11.952197 43 H 4.001083 3.234751 2.078108 4.633797 11.900780 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709130 3.553497 2.556856 1.394205 17 C 4.475512 4.659609 4.681342 3.820021 2.386649 18 C 4.839170 5.425070 5.063549 4.345757 2.787992 19 C 4.721552 5.320844 4.404930 3.848238 2.421364 20 C 4.267930 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420519 22 C 6.774455 5.515133 3.577481 2.557450 3.600792 23 C 8.802213 7.211979 5.632032 4.713329 5.818717 24 C 8.976364 7.625447 5.687222 4.775501 5.737801 25 C 10.331120 9.050541 7.006583 6.141911 7.009711 26 C 11.453879 10.030404 8.120378 7.270907 8.212508 27 C 12.710728 11.349872 9.354898 8.527709 9.405469 28 C 12.952933 11.774897 9.614776 8.810470 9.558059 29 C 11.977656 10.959314 8.700511 7.910995 8.552680 30 C 10.639243 9.589167 7.361496 6.541027 7.225769 31 C 14.321877 13.182164 10.986520 10.203449 10.910212 32 H 1.077245 3.125400 4.440163 5.195407 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494621 3.789398 2.786420 2.174101 35 H 5.599557 6.363798 6.133233 5.426539 3.868460 36 H 5.836918 5.198750 2.905173 2.185690 2.663887 37 H 9.643347 7.942175 6.540332 5.656890 6.778130 38 H 11.442994 9.874596 8.158288 7.313911 8.346792 39 H 13.586685 12.140782 10.231470 9.411554 10.332879 40 H 12.352130 11.488836 9.153244 8.404741 8.925308 41 H 9.918559 9.032545 6.728664 5.932208 6.494149 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673648 4.970581 4.261641 2.985232 22 C 4.483620 5.653714 6.070663 5.472776 4.274637 23 C 6.416443 7.610629 8.205200 7.768406 6.634520 24 C 6.528302 7.614573 7.978368 7.373214 6.280874 25 C 7.830581 8.828306 9.072766 8.406279 7.392635 26 C 8.943318 9.977814 10.316326 9.720124 8.697737 27 C 10.166136 11.138017 11.386067 10.745504 9.780214 28 C 10.405839 11.276592 11.354523 10.619422 9.736349 29 C 9.473192 10.279459 10.242677 9.435706 8.595025 30 C 8.151576 9.014715 9.045510 8.257064 7.347278 31 C 11.763794 12.586757 12.603745 11.848844 11.018748 32 H 4.720257 4.834681 5.028194 4.988397 4.798110 33 H 4.038664 5.142222 6.066015 6.018508 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366258 36 H 3.945172 4.854899 4.842411 3.895746 2.682898 37 H 7.271116 8.471704 9.144670 8.778454 7.659456 38 H 8.981281 10.084040 10.560343 10.053465 8.987966 39 H 11.041964 12.038050 12.346557 11.748929 10.772428 40 H 9.891167 10.599977 10.423628 9.551897 8.802981 41 H 7.491933 8.286527 8.203943 7.341498 6.471021 42 H 4.063084 5.009296 5.095982 4.185652 2.941320 43 H 4.396408 5.620845 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203436 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497488 7.732998 9.820072 9.943145 11.274355 33 H 4.639551 5.305568 6.696611 7.286646 8.735952 34 H 3.873571 4.589524 6.227213 6.568465 7.934426 35 H 6.003412 7.062754 9.145538 8.886967 9.920774 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188089 4.829705 2.704388 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935336 6.176546 5.900453 4.611591 3.394762 41 H 4.463542 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876342 6.070777 5.886012 7.080076 43 H 2.820031 3.545049 5.263219 5.458882 6.780431 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430872 13.668392 13.857194 12.835648 11.514141 33 H 9.603110 10.953034 11.495501 10.789307 9.417649 34 H 8.932016 10.209864 10.589723 9.770417 8.429315 35 H 11.160061 12.184475 12.100641 10.972620 9.829755 36 H 6.236590 7.305920 7.293706 6.205073 4.908852 37 H 2.875290 4.205555 5.250613 5.290534 4.304280 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277220 9.426262 9.538244 8.525012 7.240130 43 H 7.781562 9.035026 9.399287 8.595106 7.269424 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915099 4.154028 0.000000 34 H 11.974338 5.002404 3.573599 0.000000 35 H 13.306756 5.622299 7.025664 4.250080 0.000000 36 H 8.609537 6.645362 5.405587 4.509025 5.823429 37 H 6.580795 10.678708 7.321902 6.973359 10.069456 38 H 4.567345 12.454013 9.342310 8.840915 11.431941 39 H 2.664983 14.565158 11.678420 11.017620 13.145907 40 H 2.667169 13.156263 11.406348 10.288278 11.096170 41 H 4.583888 10.745873 8.971203 7.883420 8.975165 42 H 10.860880 4.577993 3.827306 4.525937 6.130018 43 H 10.775112 5.145565 2.780060 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588172 2.203306 0.000000 39 H 8.303355 4.646651 2.446875 0.000000 40 H 6.528394 6.312003 4.945478 4.291354 0.000000 41 H 4.101783 4.785499 4.287552 4.944019 2.473010 42 H 2.671867 7.040820 8.443709 10.354565 8.865121 43 H 3.375782 6.084256 7.730603 9.851047 9.128656 41 42 43 41 H 0.000000 42 H 6.505543 0.000000 43 H 6.758600 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354710 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4603361251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4251348482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000036 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1713. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000703 -0.000000203 -0.000000423 2 9 -0.000001866 0.000002028 0.000000739 3 9 0.000000418 0.000000008 0.000000177 4 8 -0.000001323 0.000000021 -0.000000499 5 1 -0.000001425 0.000000499 -0.000000227 6 7 -0.000002322 -0.000000208 -0.000001116 7 7 -0.000001133 -0.000000369 -0.000000758 8 7 -0.000001286 -0.000000513 -0.000000888 9 7 0.000000661 -0.000000231 0.000000089 10 7 0.000003627 -0.000000618 0.000001049 11 6 -0.000001799 -0.000000174 -0.000000904 12 6 -0.000002020 -0.000000373 -0.000001113 13 6 -0.000000707 -0.000000638 -0.000000736 14 6 -0.000000703 -0.000000001 -0.000000293 15 6 -0.000000685 0.000000549 0.000000101 16 6 -0.000001322 0.000001058 0.000000208 17 6 -0.000001311 0.000001530 0.000000598 18 6 -0.000000683 0.000001549 0.000000879 19 6 -0.000000092 0.000000965 0.000000752 20 6 -0.000000141 0.000000588 0.000000321 21 6 -0.000000030 -0.000000163 -0.000000116 22 6 0.000000041 -0.000000116 -0.000000111 23 6 -0.000000118 -0.000000269 -0.000000258 24 6 0.000000574 -0.000000307 0.000000052 25 6 0.000001259 -0.000000369 0.000000249 26 6 0.000001210 -0.000000471 0.000000129 27 6 0.000001830 -0.000000524 0.000000363 28 6 0.000002483 -0.000000506 0.000000645 29 6 0.000002503 -0.000000390 0.000000750 30 6 0.000001907 -0.000000338 0.000000545 31 6 0.000003101 -0.000000567 0.000000862 32 1 -0.000001866 -0.000000082 -0.000000840 33 1 -0.000002250 -0.000000430 -0.000001248 34 1 -0.000001774 0.000001059 0.000000068 35 1 -0.000000704 0.000001967 0.000001178 36 1 0.000000470 -0.000000136 0.000000086 37 1 -0.000000285 -0.000000325 -0.000000352 38 1 0.000000711 -0.000000509 -0.000000092 39 1 0.000001791 -0.000000618 0.000000280 40 1 0.000003028 -0.000000370 0.000000983 41 1 0.000001922 -0.000000248 0.000000610 42 1 -0.000000200 -0.000000769 -0.000000664 43 1 -0.000000787 -0.000000983 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 1.18D-11 DEPred=-3.49D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00102 0.00343 0.00527 0.00623 0.01021 Eigenvalues --- 0.01191 0.01335 0.01504 0.01612 0.01840 Eigenvalues --- 0.01865 0.01882 0.01932 0.02074 0.02118 Eigenvalues --- 0.02123 0.02166 0.02183 0.02188 0.02204 Eigenvalues --- 0.02225 0.02227 0.02252 0.02255 0.02261 Eigenvalues --- 0.02285 0.02361 0.02476 0.02491 0.02511 Eigenvalues --- 0.02617 0.03674 0.04657 0.04990 0.05372 Eigenvalues --- 0.05544 0.06404 0.06537 0.07186 0.07575 Eigenvalues --- 0.07910 0.08273 0.09203 0.11898 0.12791 Eigenvalues --- 0.14852 0.15729 0.15880 0.15964 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16052 0.16108 Eigenvalues --- 0.16138 0.16942 0.19821 0.21946 0.22049 Eigenvalues --- 0.22822 0.23052 0.23181 0.23653 0.23734 Eigenvalues --- 0.23881 0.24168 0.24492 0.24894 0.25041 Eigenvalues --- 0.25095 0.25434 0.25840 0.26332 0.26761 Eigenvalues --- 0.28019 0.29016 0.32941 0.33765 0.34716 Eigenvalues --- 0.34917 0.35425 0.35493 0.35801 0.35841 Eigenvalues --- 0.35873 0.35896 0.35952 0.36121 0.36215 Eigenvalues --- 0.36359 0.36474 0.36854 0.38581 0.40318 Eigenvalues --- 0.41137 0.41448 0.42123 0.42315 0.42973 Eigenvalues --- 0.44075 0.45269 0.45455 0.46229 0.46562 Eigenvalues --- 0.46977 0.47264 0.47319 0.48437 0.49607 Eigenvalues --- 0.50343 0.52154 0.52519 0.52792 0.53357 Eigenvalues --- 0.54392 0.54952 0.55736 0.56654 0.57252 Eigenvalues --- 0.60673 0.66977 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.59521950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02188630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 -0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23107 A52 1.99504 0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77127 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 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0.09738 0.00000 0.00000 0.00000 0.00000 0.09738 D46 -3.02965 0.00000 0.00000 0.00000 0.00000 -3.02965 D47 -1.95867 0.00000 0.00000 0.00000 0.00000 -1.95866 D48 1.19748 0.00000 0.00000 0.00000 0.00000 1.19749 D49 2.23054 0.00000 0.00000 0.00001 0.00001 2.23054 D50 -0.89650 0.00000 0.00000 0.00000 0.00000 -0.89650 D51 -3.08458 0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D53 -0.02890 0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04532 -0.00000 0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D57 -3.00886 -0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09019 0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00000 -0.00000 -3.11021 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08291 0.00000 0.00000 0.00004 0.00004 -3.08287 D80 0.05961 0.00000 0.00000 0.00004 0.00004 0.05965 D81 0.06967 0.00000 0.00000 0.00004 0.00004 0.06972 D82 -3.07099 0.00000 0.00000 0.00004 0.00004 -3.07095 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13426 D87 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.518387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234554 5.339242 7.762822 2 9 0 -0.205380 7.360606 1.438992 3 9 0 3.014100 10.099902 4.844395 4 8 0 2.772655 5.895585 5.090521 5 1 0 1.828421 5.707031 5.027915 6 7 0 4.863597 6.233794 1.515671 7 7 0 4.814777 8.237675 2.555546 8 7 0 4.708163 7.232048 3.451989 9 7 0 1.910315 7.712385 8.767077 10 7 0 -0.147520 9.180613 15.916538 11 6 0 4.909352 7.586595 1.414656 12 6 0 4.727065 6.049495 2.812883 13 6 0 4.453257 7.510477 4.840397 14 6 0 2.961324 7.288549 5.176004 15 6 0 2.067517 8.055136 4.155630 16 6 0 1.279254 7.344920 3.251173 17 6 0 0.549937 8.053055 2.313609 18 6 0 0.528569 9.445549 2.292489 19 6 0 1.344447 10.141796 3.162643 20 6 0 2.109334 9.440847 4.048455 21 6 0 2.608440 7.816492 6.502835 22 6 0 2.242754 7.100837 7.623241 23 6 0 1.787143 5.499172 9.375396 24 6 0 1.659700 6.842564 9.748998 25 6 0 1.274806 7.322415 11.081729 26 6 0 1.074059 6.440065 12.146252 27 6 0 0.708120 6.913919 13.392117 28 6 0 0.538681 8.287165 13.587779 29 6 0 0.739212 9.178500 12.529518 30 6 0 1.104573 8.694546 11.288345 31 6 0 0.160043 8.780457 14.873293 32 1 0 5.021936 8.105080 0.477129 33 1 0 4.642248 5.110021 3.330444 34 1 0 1.262777 6.266346 3.217899 35 1 0 -0.169673 9.935215 1.620818 36 1 0 2.621437 8.890271 6.623831 37 1 0 1.628319 4.625703 9.985656 38 1 0 1.205939 5.376106 12.013724 39 1 0 0.554490 6.228958 14.212691 40 1 0 0.607424 10.239044 12.685562 41 1 0 1.261302 9.373135 10.463306 42 1 0 4.733543 8.540414 5.025242 43 1 0 5.043989 6.844278 5.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073189 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789252 4.444213 4.553772 0.964909 0.000000 6 N 6.836592 5.193275 5.426586 4.155235 4.671791 7 N 6.494165 5.217079 3.456755 4.010205 4.629804 8 N 5.318340 5.311459 3.610156 2.866550 3.619687 9 N 2.597204 7.635492 4.722925 4.190640 4.243758 10 N 9.322740 14.591610 11.551333 11.684240 11.598802 11 C 7.245989 5.119780 4.655298 4.575693 5.106911 12 C 5.587393 5.285414 4.844284 3.005169 3.664121 13 C 4.263505 5.770174 2.962484 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518386 3.609508 2.356159 2.456604 2.516276 16 C 5.028948 2.342730 3.624634 2.777412 2.478120 17 C 6.316378 1.347199 4.082470 4.160095 3.808649 18 C 7.049587 2.369414 3.621915 5.046499 4.811309 19 C 6.709580 3.620491 2.370187 4.877172 4.835351 20 C 5.534922 4.061354 1.373490 3.754301 3.870353 21 C 2.804305 5.811017 2.851131 2.389871 2.689543 22 C 1.767135 6.656258 4.160692 2.854488 2.974909 23 C 1.681116 8.391757 6.572832 4.414582 4.352643 24 C 2.556429 8.532472 6.041506 4.882300 4.858655 25 C 3.983621 9.755756 7.045844 6.338294 6.290041 26 C 4.666157 10.822651 8.394957 7.277708 7.195632 27 C 6.041406 11.996300 9.409123 8.614861 8.524760 28 C 6.745099 12.206766 9.266093 9.105696 9.032817 29 C 6.300583 11.278154 8.067541 8.381593 8.337357 30 C 4.996422 10.025224 6.866281 7.002122 6.974395 31 C 8.167274 13.514065 10.510252 10.528574 10.448010 32 H 8.276513 5.366960 5.204203 5.587890 6.054653 33 H 5.049307 5.669411 5.462768 2.685210 3.339977 34 H 4.739218 2.552920 4.517607 2.433907 1.977105 35 H 8.039122 2.581268 4.533760 6.083974 5.786038 36 H 3.749238 6.100272 2.187187 3.367796 3.648128 37 H 2.411981 9.159017 7.636741 5.185022 5.078238 38 H 4.373737 10.851498 8.773995 7.117247 7.021291 39 H 6.724212 12.846221 10.430670 9.393902 9.287380 40 H 7.133652 11.637499 8.203375 9.013242 8.981622 41 H 4.950972 9.361606 5.930654 6.576045 6.580685 42 H 4.897631 6.216598 2.328345 3.293093 4.058054 43 H 3.928667 6.636081 3.886601 2.489941 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025681 0.000000 10 N 15.529971 14.283893 13.518119 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317333 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438810 4.682535 12.109393 14 C 4.257838 3.347077 2.454968 3.765642 11.340365 15 C 4.254965 3.184497 2.854049 4.626839 12.020484 16 C 4.134498 3.712254 3.436639 5.564034 12.876992 17 C 4.749113 4.275684 4.388713 6.604085 13.667388 18 C 5.450805 4.460912 4.869603 6.843491 13.643386 19 C 5.510845 4.004676 4.457010 6.134487 12.876788 20 C 4.928097 3.315994 3.462438 5.029173 12.083563 21 C 5.697585 4.541630 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847143 1.338980 8.877930 23 C 8.472280 7.948353 6.828028 2.298594 7.751287 24 C 8.855690 7.977882 7.006936 1.335502 6.838937 25 C 10.274920 9.277116 8.367140 2.431781 5.371339 26 C 11.287710 10.450168 9.456435 3.706339 4.818497 27 C 12.600815 11.663972 10.719501 4.844979 3.498959 28 C 12.986802 11.832058 11.010544 5.044890 2.586936 29 C 12.123806 10.815521 10.096672 4.204395 3.501171 30 C 10.755962 9.499269 8.748328 2.823235 4.819145 31 C 14.388711 13.179076 12.390688 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317334 33 H 2.145988 3.226834 2.126528 6.617608 14.068452 34 H 3.983032 4.116011 3.585814 5.770936 13.104858 35 H 6.248630 5.347906 5.869718 7.767647 14.315638 36 H 6.178791 4.667715 4.143032 2.546883 9.700815 37 H 9.208346 8.854738 7.679015 3.330475 7.686102 38 H 11.150032 10.519953 9.434691 4.061412 5.615877 39 H 13.408309 12.572749 11.578078 5.804613 3.479681 40 H 12.606487 11.150091 10.541203 4.841080 3.482732 41 H 10.143578 8.743519 8.100844 2.460996 5.635564 42 H 4.201726 2.489507 2.046360 4.759998 11.952194 43 H 4.001083 3.234750 2.078108 4.633792 11.900772 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075391 3.709127 3.553496 2.556856 1.394205 17 C 4.475511 4.659606 4.681341 3.820021 2.386649 18 C 4.839169 5.425068 5.063548 4.345757 2.787993 19 C 4.721552 5.320843 4.404929 3.848238 2.421364 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774454 5.515130 3.577478 2.557450 3.600795 23 C 8.802211 7.211975 5.632027 4.713329 5.818722 24 C 8.976362 7.625443 5.687217 4.775501 5.737806 25 C 10.331119 9.050537 7.006578 6.141911 7.009716 26 C 11.453871 10.030392 8.120362 7.270905 8.212519 27 C 12.710721 11.349861 9.354884 8.527708 9.405480 28 C 12.952933 11.774893 9.614772 8.810470 9.558065 29 C 11.977662 10.959317 8.700518 7.910997 8.552681 30 C 10.639250 9.589171 7.361504 6.541030 7.225769 31 C 14.321877 13.182160 10.986517 10.203450 10.910218 32 H 1.077245 3.125400 4.440163 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276944 3.494618 3.789396 2.786420 2.174101 35 H 5.599555 6.363795 6.133231 5.426540 3.868460 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643345 7.942171 6.540328 5.656890 6.778135 38 H 11.442979 9.874576 8.158262 7.313907 8.346806 39 H 13.586674 12.140766 10.231450 9.411551 10.332892 40 H 12.352141 11.488845 9.153258 8.404745 8.925306 41 H 9.918571 9.032556 6.728683 5.932212 6.494143 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787478 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364202 0.000000 21 C 3.544350 4.673650 4.970584 4.261643 2.985233 22 C 4.483625 5.653719 6.070669 5.472781 4.274639 23 C 6.416451 7.610640 8.205210 7.768413 6.634524 24 C 6.528310 7.614583 7.978378 7.373222 6.280879 25 C 7.830589 8.828318 9.072778 8.406288 7.392640 26 C 8.943338 9.977841 10.316353 9.720142 8.697747 27 C 10.166155 11.138043 11.386094 10.745523 9.780225 28 C 10.405849 11.276606 11.354538 10.619434 9.736356 29 C 9.473191 10.279458 10.242678 9.435709 8.595027 30 C 8.151573 9.014711 9.045508 8.257064 7.347280 31 C 11.763804 12.586771 12.603762 11.848856 11.018756 32 H 4.720257 4.834681 5.028194 4.988399 4.798113 33 H 4.038661 5.142218 6.066013 6.018506 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842413 3.895747 2.682899 37 H 7.271124 8.471715 9.144680 8.778461 7.659461 38 H 8.981309 10.084078 10.560379 10.053489 8.987978 39 H 11.041990 12.038086 12.346593 11.748953 10.772440 40 H 9.891159 10.599966 10.423619 9.551893 8.802981 41 H 7.491919 8.286508 8.203926 7.341488 6.471017 42 H 4.063082 5.009294 5.095980 4.185650 2.941319 43 H 4.396407 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455230 5.536143 4.958235 3.746356 2.414127 30 C 5.092514 4.155521 3.786250 2.471354 1.398003 31 C 8.774306 7.728006 6.606146 5.680036 4.212428 32 H 6.497490 7.732999 9.820071 9.943145 11.274355 33 H 4.639550 5.305565 6.696604 7.286641 8.735946 34 H 3.873572 4.589528 6.227221 6.568472 7.934434 35 H 6.003415 7.062761 9.145550 8.886980 9.920790 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188085 4.829702 2.704388 2.735942 2.159046 39 H 8.135162 6.857934 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463547 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876340 6.070772 5.886007 7.080072 43 H 2.820029 3.545044 5.263211 5.458873 6.780423 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430866 13.668387 13.857195 12.835655 11.514147 33 H 9.603096 10.953021 11.495495 10.789308 9.417651 34 H 8.932036 10.209883 10.589732 9.770415 8.429311 35 H 11.160094 12.184508 12.100660 10.972622 9.829753 36 H 6.236587 7.305919 7.293707 6.205077 4.908857 37 H 2.875289 4.205553 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277202 9.426247 9.538241 8.525022 7.240141 43 H 7.781537 9.035004 9.399279 8.595113 7.269433 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915093 4.154028 0.000000 34 H 11.974347 5.002403 3.573594 0.000000 35 H 13.306776 5.622298 7.025661 4.250081 0.000000 36 H 8.609538 6.645364 5.405587 4.509026 5.823431 37 H 6.580792 10.678707 7.321897 6.973368 10.069469 38 H 4.567346 12.454001 9.342289 8.840944 11.431985 39 H 2.664983 14.565149 11.678402 11.017645 13.145951 40 H 2.667169 13.156274 11.406354 10.288268 11.096160 41 H 4.583888 10.745886 8.971212 7.883404 8.975145 42 H 10.860877 4.577992 3.827307 4.525935 6.130016 43 H 10.775104 5.145564 2.780062 4.436731 7.177741 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203309 0.000000 39 H 8.303352 4.646650 2.446875 0.000000 40 H 6.528401 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785495 4.287552 4.944019 2.473010 42 H 2.671868 7.040816 8.443679 10.354542 8.865140 43 H 3.375783 6.084248 7.730563 9.851016 9.128673 41 42 43 41 H 0.000000 42 H 6.505568 0.000000 43 H 6.758625 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354713 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601371487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249358722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2699 1702. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000662 -0.000000085 -0.000000602 2 9 -0.000001920 0.000001983 0.000000684 3 9 0.000000447 -0.000000003 0.000000182 4 8 -0.000001391 0.000000092 -0.000000495 5 1 -0.000001398 0.000000450 -0.000000227 6 7 -0.000002339 -0.000000236 -0.000001221 7 7 -0.000001165 -0.000000522 -0.000000662 8 7 -0.000001260 -0.000000454 -0.000000984 9 7 0.000000747 -0.000000092 -0.000000242 10 7 0.000003642 -0.000000637 0.000000991 11 6 -0.000001777 -0.000000110 -0.000000914 12 6 -0.000002006 -0.000000272 -0.000000930 13 6 -0.000000730 -0.000000634 -0.000000769 14 6 -0.000000710 0.000000164 -0.000000215 15 6 -0.000000790 0.000000542 0.000000021 16 6 -0.000001168 0.000001133 0.000000388 17 6 -0.000001220 0.000001591 0.000000675 18 6 -0.000000641 0.000001668 0.000000930 19 6 -0.000000127 0.000000807 0.000000705 20 6 -0.000000231 0.000000436 0.000000295 21 6 -0.000000038 -0.000000143 -0.000000159 22 6 0.000000029 -0.000000142 -0.000000150 23 6 -0.000000065 -0.000000509 -0.000000282 24 6 0.000000569 -0.000000186 0.000000202 25 6 0.000001197 -0.000000267 0.000000311 26 6 0.000001161 -0.000000547 0.000000285 27 6 0.000001769 -0.000000450 0.000000394 28 6 0.000002490 -0.000000511 0.000000635 29 6 0.000002536 -0.000000441 0.000000818 30 6 0.000001911 -0.000000226 0.000000547 31 6 0.000003099 -0.000000568 0.000000873 32 1 -0.000001870 -0.000000085 -0.000000862 33 1 -0.000002238 -0.000000436 -0.000001268 34 1 -0.000001788 0.000001078 0.000000041 35 1 -0.000000705 0.000001949 0.000001199 36 1 0.000000473 -0.000000243 0.000000095 37 1 -0.000000320 -0.000000473 -0.000000245 38 1 0.000000682 -0.000000562 -0.000000117 39 1 0.000001769 -0.000000622 0.000000251 40 1 0.000003059 -0.000000374 0.000000979 41 1 0.000001965 -0.000000253 0.000000604 42 1 -0.000000194 -0.000000833 -0.000000674 43 1 -0.000000792 -0.000000975 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000064 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= 3.18D-12 DEPred=-4.52D-12 R=-7.05D-01 Trust test=-7.05D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00091 0.00299 0.00522 0.00625 0.01038 Eigenvalues --- 0.01187 0.01338 0.01507 0.01612 0.01840 Eigenvalues --- 0.01868 0.01889 0.01930 0.02079 0.02118 Eigenvalues --- 0.02123 0.02182 0.02186 0.02198 0.02202 Eigenvalues --- 0.02224 0.02228 0.02253 0.02257 0.02277 Eigenvalues --- 0.02285 0.02360 0.02477 0.02494 0.02512 Eigenvalues --- 0.02621 0.03680 0.04670 0.05022 0.05386 Eigenvalues --- 0.05549 0.06419 0.06584 0.07219 0.07580 Eigenvalues --- 0.07921 0.08273 0.09217 0.11886 0.12789 Eigenvalues --- 0.14851 0.15721 0.15889 0.15968 0.15989 Eigenvalues --- 0.16005 0.16007 0.16013 0.16052 0.16107 Eigenvalues --- 0.16141 0.16951 0.19819 0.21961 0.22057 Eigenvalues --- 0.22834 0.23065 0.23188 0.23654 0.23742 Eigenvalues --- 0.23901 0.24184 0.24524 0.24893 0.25040 Eigenvalues --- 0.25103 0.25447 0.25841 0.26339 0.26765 Eigenvalues --- 0.28034 0.29036 0.33040 0.33918 0.34616 Eigenvalues --- 0.34915 0.35429 0.35498 0.35793 0.35846 Eigenvalues --- 0.35871 0.35893 0.35950 0.36124 0.36206 Eigenvalues --- 0.36373 0.36479 0.36857 0.38544 0.40376 Eigenvalues --- 0.41148 0.41398 0.42210 0.42359 0.42974 Eigenvalues --- 0.44219 0.45378 0.45510 0.46233 0.46581 Eigenvalues --- 0.46974 0.47263 0.47355 0.48378 0.49626 Eigenvalues --- 0.50395 0.52164 0.52511 0.52821 0.53344 Eigenvalues --- 0.54441 0.54959 0.55802 0.56649 0.57329 Eigenvalues --- 0.60722 0.67355 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.06118216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25298 0.74702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 -0.00000 0.00000 -0.00000 3.33940 R2 3.17685 0.00000 -0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 0.00000 -0.00000 0.00000 2.54584 R4 2.59552 0.00000 -0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 -0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 -0.00000 0.00000 -0.00000 2.66126 R7 2.56500 0.00000 -0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 0.00000 2.48876 R11 2.54043 -0.00000 -0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 -0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 -0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 0.00000 -0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 -0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 -0.00000 0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 -0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 -0.00000 -0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 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1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A7 2.25424 0.00000 -0.00000 0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 0.00000 2.15075 A11 2.12174 0.00000 -0.00000 0.00000 0.00000 2.12174 A12 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 -0.00000 -0.00000 0.00000 0.00000 2.21931 A14 2.13920 0.00000 0.00000 -0.00000 0.00000 2.13920 A15 1.93140 0.00000 -0.00000 0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 -0.00000 0.00000 1.87843 A17 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 0.00000 1.92762 A19 1.88748 0.00000 -0.00000 0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 -0.00000 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0.00000 3.13450 D77 -3.13088 0.00000 -0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 -0.00003 -0.00000 -0.00003 -3.08290 D80 0.05965 -0.00000 -0.00003 -0.00000 -0.00003 0.05962 D81 0.06972 -0.00000 -0.00003 -0.00000 -0.00003 0.06969 D82 -3.07095 -0.00000 -0.00003 -0.00000 -0.00003 -3.07098 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D85 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.821698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234565 5.339242 7.762824 2 9 0 -0.205386 7.360591 1.439002 3 9 0 3.014094 10.099903 4.844392 4 8 0 2.772666 5.895585 5.090522 5 1 0 1.828433 5.707026 5.027918 6 7 0 4.863599 6.233803 1.515667 7 7 0 4.814771 8.237683 2.555543 8 7 0 4.708165 7.232056 3.451986 9 7 0 1.910319 7.712385 8.767077 10 7 0 -0.147528 9.180616 15.916533 11 6 0 4.909347 7.586604 1.414652 12 6 0 4.727071 6.049503 2.812880 13 6 0 4.453261 7.510484 4.840394 14 6 0 2.961329 7.288550 5.176004 15 6 0 2.067516 8.055132 4.155632 16 6 0 1.279254 7.344912 3.251178 17 6 0 0.549931 8.053044 2.313616 18 6 0 0.528556 9.445537 2.292495 19 6 0 1.344435 10.141789 3.162646 20 6 0 2.109328 9.440843 4.048456 21 6 0 2.608444 7.816492 6.502835 22 6 0 2.242761 7.100837 7.623242 23 6 0 1.787151 5.499172 9.375397 24 6 0 1.659704 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074024 6.440063 12.146243 27 6 0 0.708082 6.913918 13.392107 28 6 0 0.538678 8.287167 13.587776 29 6 0 0.739245 9.178504 12.529525 30 6 0 1.104608 8.694549 11.288352 31 6 0 0.160037 8.780460 14.873290 32 1 0 5.021926 8.105088 0.477125 33 1 0 4.642260 5.110028 3.330442 34 1 0 1.262781 6.266338 3.217905 35 1 0 -0.169691 9.935200 1.620827 36 1 0 2.621439 8.890271 6.623831 37 1 0 1.628331 4.625702 9.985657 38 1 0 1.205875 5.376101 12.013708 39 1 0 0.554423 6.228954 14.212674 40 1 0 0.607484 10.239050 12.685575 41 1 0 1.261365 9.373140 10.463320 42 1 0 4.733542 8.540422 5.025239 43 1 0 5.043997 6.844287 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073184 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444212 4.553772 0.964909 0.000000 6 N 6.836594 5.193278 5.426583 4.155235 4.671791 7 N 6.494167 5.217081 3.456751 4.010205 4.629803 8 N 5.318342 5.311461 3.610154 2.866551 3.619687 9 N 2.597204 7.635486 4.722925 4.190640 4.243757 10 N 9.322741 14.591598 11.551332 11.684241 11.598801 11 C 7.245990 5.119783 4.655295 4.575693 5.106910 12 C 5.587396 5.285417 4.844282 3.005169 3.664121 13 C 4.263507 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456604 2.516276 16 C 5.028944 2.342730 3.624634 2.777412 2.478119 17 C 6.316374 1.347199 4.082469 4.160095 3.808648 18 C 7.049583 2.369414 3.621915 5.046499 4.811308 19 C 6.709577 3.620491 2.370187 4.877171 4.835350 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851132 2.389871 2.689543 22 C 1.767135 6.656254 4.160692 2.854488 2.974908 23 C 1.681116 8.391749 6.572832 4.414583 4.352641 24 C 2.556429 8.532465 6.041507 4.882300 4.858653 25 C 3.983621 9.755747 7.045844 6.338294 6.290039 26 C 4.666158 10.822627 8.394959 7.277708 7.195625 27 C 6.041406 11.996277 9.409125 8.614861 8.524754 28 C 6.745100 12.206756 9.266092 9.105696 9.032816 29 C 6.300583 11.278157 8.067539 8.381594 8.337361 30 C 4.996423 10.025230 6.866279 7.002122 6.974400 31 C 8.167275 13.514054 10.510251 10.528575 10.448009 32 H 8.276514 5.366962 5.204199 5.587890 6.054652 33 H 5.049311 5.669413 5.462766 2.685212 3.339978 34 H 4.739214 2.552920 4.517607 2.433908 1.977104 35 H 8.039117 2.581268 4.533760 6.083974 5.786037 36 H 3.749238 6.100272 2.187188 3.367796 3.648129 37 H 2.411980 9.159009 7.636742 5.185022 5.078236 38 H 4.373738 10.851464 8.773999 7.117247 7.021279 39 H 6.724212 12.846190 10.430673 9.393902 9.287370 40 H 7.133652 11.637512 8.203370 9.013242 8.981629 41 H 4.950973 9.361625 5.930649 6.576046 6.580695 42 H 4.897633 6.216600 2.328344 3.293093 4.058054 43 H 3.928671 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529972 14.283893 13.518120 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438810 4.682537 12.109395 14 C 4.257838 3.347076 2.454967 3.765642 11.340365 15 C 4.254965 3.184497 2.854049 4.626836 12.020480 16 C 4.134500 3.712254 3.436640 5.564029 12.876985 17 C 4.749115 4.275685 4.388715 6.604080 13.667378 18 C 5.450807 4.460913 4.869604 6.843486 13.643375 19 C 5.510845 4.004675 4.457010 6.134483 12.876779 20 C 4.928096 3.315993 3.462437 5.029171 12.083558 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472282 7.948355 6.828031 2.298594 7.751288 24 C 8.855692 7.977883 7.006938 1.335502 6.838937 25 C 10.274922 9.277117 8.367142 2.431781 5.371340 26 C 11.287717 10.450175 9.456444 3.706340 4.818497 27 C 12.600821 11.663978 10.719509 4.844980 3.498959 28 C 12.986803 11.832058 11.010546 5.044890 2.586936 29 C 12.123803 10.815515 10.096667 4.204394 3.501171 30 C 10.755959 9.499263 8.748322 2.823233 4.819145 31 C 14.388712 13.179076 12.390690 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617610 14.068456 34 H 3.983034 4.116013 3.585816 5.770933 13.104852 35 H 6.248632 5.347908 5.869720 7.767641 14.315625 36 H 6.178790 4.667714 4.143031 2.546883 9.700814 37 H 9.208348 8.854739 7.679018 3.330475 7.686105 38 H 11.150043 10.519966 9.434707 4.061413 5.615877 39 H 13.408318 12.572759 11.578091 5.804614 3.479681 40 H 12.606481 11.150080 10.541193 4.841079 3.482732 41 H 10.143570 8.743506 8.100832 2.460994 5.635564 42 H 4.201726 2.489507 2.046360 4.759999 11.952196 43 H 4.001083 3.234750 2.078108 4.633795 11.900777 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475512 4.659607 4.681342 3.820021 2.386649 18 C 4.839170 5.425069 5.063549 4.345757 2.787992 19 C 4.721552 5.320843 4.404929 3.848238 2.421364 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515132 3.577479 2.557450 3.600793 23 C 8.802212 7.211978 5.632031 4.713329 5.818719 24 C 8.976364 7.625446 5.687220 4.775501 5.737803 25 C 10.331119 9.050540 7.006581 6.141911 7.009713 26 C 11.453877 10.030401 8.120373 7.270906 8.212511 27 C 12.710726 11.349869 9.354894 8.527709 9.405472 28 C 12.952933 11.774895 9.614774 8.810470 9.558061 29 C 11.977658 10.959315 8.700513 7.910995 8.552681 30 C 10.639245 9.589168 7.361498 6.541028 7.225770 31 C 14.321877 13.182163 10.986519 10.203450 10.910214 32 H 1.077245 3.125400 4.440164 5.195408 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997984 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599557 6.363797 6.133232 5.426539 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663888 37 H 9.643346 7.942174 6.540330 5.656890 6.778132 38 H 11.442990 9.874590 8.158281 7.313910 8.346796 39 H 13.586682 12.140778 10.231465 9.411553 10.332883 40 H 12.352133 11.488838 9.153247 8.404742 8.925308 41 H 9.918562 9.032547 6.728668 5.932209 6.494148 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544349 4.673649 4.970582 4.261642 2.985232 22 C 4.483622 5.653716 6.070666 5.472778 4.274638 23 C 6.416446 7.610633 8.205204 7.768409 6.634521 24 C 6.528305 7.614576 7.978371 7.373217 6.280876 25 C 7.830584 8.828310 9.072770 8.406282 7.392637 26 C 8.943324 9.977822 10.316334 9.720129 8.697740 27 C 10.166142 11.138025 11.386076 10.745510 9.780218 28 C 10.405843 11.276597 11.354528 10.619426 9.736351 29 C 9.473193 10.279460 10.242679 9.435708 8.595026 30 C 8.151576 9.014715 9.045511 8.257065 7.347279 31 C 11.763798 12.586762 12.603751 11.848848 11.018751 32 H 4.720258 4.834682 5.028195 4.988398 4.798111 33 H 4.038663 5.142220 6.066014 6.018506 5.068259 34 H 1.079213 2.125609 3.391574 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854900 4.842412 3.895746 2.682899 37 H 7.271119 8.471708 9.144674 8.778456 7.659458 38 H 8.981289 10.084051 10.560353 10.053472 8.987970 39 H 11.041971 12.038061 12.346568 11.748936 10.772431 40 H 9.891166 10.599975 10.423627 9.551897 8.802982 41 H 7.491931 8.286524 8.203940 7.341496 6.471021 42 H 4.063083 5.009295 5.095982 4.185651 2.941320 43 H 4.396408 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972436 4.393160 3.766021 2.413690 28 C 7.396070 6.315612 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958237 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820072 9.943146 11.274355 33 H 4.639551 5.305567 6.696608 7.286644 8.735950 34 H 3.873571 4.589525 6.227216 6.568467 7.934428 35 H 6.003413 7.062756 9.145542 8.886971 9.920780 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932339 38 H 6.188088 4.829704 2.704388 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900452 4.611591 3.394762 41 H 4.463543 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070775 5.886010 7.080074 43 H 2.820030 3.545047 5.263216 5.458879 6.780428 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430871 13.668390 13.857194 12.835650 11.514143 33 H 9.603106 10.953031 11.495499 10.789307 9.417649 34 H 8.932022 10.209869 10.589726 9.770417 8.429315 35 H 11.160071 12.184485 12.100648 10.972622 9.829756 36 H 6.236589 7.305920 7.293707 6.205074 4.908853 37 H 2.875290 4.205555 5.250612 5.290533 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277215 9.426258 9.538243 8.525014 7.240132 43 H 7.781555 9.035020 9.399284 8.595107 7.269425 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915097 4.154028 0.000000 34 H 11.974341 5.002405 3.573597 0.000000 35 H 13.306762 5.622299 7.025663 4.250080 0.000000 36 H 8.609537 6.645363 5.405587 4.509025 5.823430 37 H 6.580794 10.678708 7.321901 6.973362 10.069461 38 H 4.567346 12.454010 9.342305 8.840923 11.431953 39 H 2.664983 14.565156 11.678415 11.017627 13.145920 40 H 2.667169 13.156266 11.406349 10.288276 11.096169 41 H 4.583888 10.745877 8.971205 7.883417 8.975161 42 H 10.860879 4.577993 3.827306 4.525936 6.130018 43 H 10.775109 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588171 2.203306 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528396 6.312002 4.945478 4.291354 0.000000 41 H 4.101785 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443701 10.354559 8.865125 43 H 3.375783 6.084253 7.730592 9.851039 9.128659 41 42 43 41 H 0.000000 42 H 6.505549 0.000000 43 H 6.758606 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602517423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250504658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000030 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2912 1275. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2335 1501. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000703 -0.000000196 -0.000000430 2 9 -0.000001892 0.000002007 0.000000717 3 9 0.000000368 -0.000000038 0.000000136 4 8 -0.000001343 0.000000039 -0.000000512 5 1 -0.000001412 0.000000497 -0.000000228 6 7 -0.000002344 -0.000000208 -0.000001112 7 7 -0.000001132 -0.000000348 -0.000000764 8 7 -0.000001285 -0.000000487 -0.000000894 9 7 0.000000649 -0.000000258 0.000000157 10 7 0.000003618 -0.000000612 0.000001062 11 6 -0.000001789 -0.000000196 -0.000000886 12 6 -0.000002002 -0.000000396 -0.000001129 13 6 -0.000000701 -0.000000607 -0.000000741 14 6 -0.000000713 -0.000000066 -0.000000288 15 6 -0.000000682 0.000000622 0.000000114 16 6 -0.000001294 0.000001021 0.000000247 17 6 -0.000001315 0.000001476 0.000000591 18 6 -0.000000713 0.000001551 0.000000844 19 6 -0.000000043 0.000001072 0.000000801 20 6 -0.000000081 0.000000558 0.000000381 21 6 -0.000000034 -0.000000110 -0.000000091 22 6 0.000000024 -0.000000153 -0.000000136 23 6 -0.000000109 -0.000000253 -0.000000245 24 6 0.000000601 -0.000000278 0.000000031 25 6 0.000001244 -0.000000380 0.000000226 26 6 0.000001216 -0.000000463 0.000000121 27 6 0.000001824 -0.000000538 0.000000350 28 6 0.000002476 -0.000000484 0.000000657 29 6 0.000002514 -0.000000397 0.000000751 30 6 0.000001900 -0.000000350 0.000000547 31 6 0.000003119 -0.000000581 0.000000832 32 1 -0.000001869 -0.000000084 -0.000000835 33 1 -0.000002245 -0.000000425 -0.000001255 34 1 -0.000001779 0.000001047 0.000000053 35 1 -0.000000718 0.000001978 0.000001162 36 1 0.000000474 -0.000000155 0.000000084 37 1 -0.000000283 -0.000000307 -0.000000375 38 1 0.000000706 -0.000000494 -0.000000082 39 1 0.000001794 -0.000000619 0.000000283 40 1 0.000003025 -0.000000370 0.000000982 41 1 0.000001925 -0.000000249 0.000000615 42 1 -0.000000200 -0.000000776 -0.000000668 43 1 -0.000000797 -0.000000991 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= -3.18D-12 DEPred=-1.82D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00340 0.00529 0.00631 0.01015 Eigenvalues --- 0.01194 0.01333 0.01499 0.01613 0.01840 Eigenvalues --- 0.01866 0.01874 0.01939 0.02078 0.02118 Eigenvalues --- 0.02122 0.02168 0.02183 0.02188 0.02204 Eigenvalues --- 0.02225 0.02228 0.02253 0.02256 0.02265 Eigenvalues --- 0.02284 0.02364 0.02477 0.02492 0.02510 Eigenvalues --- 0.02621 0.03675 0.04662 0.04996 0.05378 Eigenvalues --- 0.05542 0.06390 0.06502 0.07194 0.07589 Eigenvalues --- 0.07898 0.08273 0.09202 0.11900 0.12791 Eigenvalues --- 0.14786 0.15720 0.15866 0.15974 0.15987 Eigenvalues --- 0.16005 0.16007 0.16015 0.16049 0.16108 Eigenvalues --- 0.16137 0.16960 0.19827 0.21946 0.22050 Eigenvalues --- 0.22810 0.23051 0.23185 0.23653 0.23727 Eigenvalues --- 0.23852 0.24143 0.24448 0.24892 0.25044 Eigenvalues --- 0.25090 0.25422 0.25840 0.26350 0.26790 Eigenvalues --- 0.28021 0.29046 0.32980 0.33800 0.34679 Eigenvalues --- 0.34915 0.35446 0.35503 0.35798 0.35844 Eigenvalues --- 0.35873 0.35898 0.35951 0.36115 0.36202 Eigenvalues --- 0.36370 0.36474 0.36849 0.38531 0.40337 Eigenvalues --- 0.41050 0.41472 0.41956 0.42285 0.42973 Eigenvalues --- 0.44096 0.45346 0.45484 0.46235 0.46548 Eigenvalues --- 0.46978 0.47258 0.47335 0.48365 0.49564 Eigenvalues --- 0.50317 0.52143 0.52510 0.52791 0.53410 Eigenvalues --- 0.54356 0.55007 0.55793 0.56666 0.57343 Eigenvalues --- 0.60690 0.67057 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.12464330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76884 0.23116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 0.00000 3.33940 R2 3.17685 -0.00000 -0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 -0.00000 0.00000 0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 -0.00000 0.00000 0.00000 2.56500 R8 2.48940 -0.00000 -0.00000 0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 -0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 -0.00000 0.00000 0.00000 2.71896 R13 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R14 2.52373 -0.00000 -0.00000 0.00000 0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 -0.00000 0.00000 0.00000 2.03570 R17 2.03326 -0.00000 -0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 -0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 -0.00000 -0.00000 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1.78486 -0.00000 -0.00000 0.00000 -0.00000 1.78486 A5 1.91571 0.00000 -0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 0.00000 2.25424 A8 1.95758 -0.00000 -0.00000 0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 -0.00000 -0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 -0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 -0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 -0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 -0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 -0.00000 0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 0.00000 0.00000 -0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 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D95 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.325867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234563 5.339242 7.762823 2 9 0 -0.205385 7.360594 1.439000 3 9 0 3.014096 10.099902 4.844392 4 8 0 2.772664 5.895585 5.090522 5 1 0 1.828430 5.707027 5.027918 6 7 0 4.863598 6.233801 1.515668 7 7 0 4.814772 8.237681 2.555543 8 7 0 4.708165 7.232054 3.451987 9 7 0 1.910319 7.712385 8.767077 10 7 0 -0.147527 9.180615 15.916534 11 6 0 4.909348 7.586602 1.414653 12 6 0 4.727070 6.049501 2.812881 13 6 0 4.453260 7.510482 4.840395 14 6 0 2.961328 7.288550 5.176004 15 6 0 2.067516 8.055133 4.155631 16 6 0 1.279254 7.344914 3.251177 17 6 0 0.549932 8.053046 2.313614 18 6 0 0.528559 9.445540 2.292494 19 6 0 1.344438 10.141790 3.162645 20 6 0 2.109329 9.440844 4.048456 21 6 0 2.608443 7.816492 6.502835 22 6 0 2.242760 7.100837 7.623242 23 6 0 1.787150 5.499172 9.375397 24 6 0 1.659703 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074032 6.440063 12.146245 27 6 0 0.708091 6.913918 13.392110 28 6 0 0.538679 8.287167 13.587777 29 6 0 0.739238 9.178503 12.529523 30 6 0 1.104600 8.694548 11.288351 31 6 0 0.160038 8.780459 14.873291 32 1 0 5.021928 8.105087 0.477126 33 1 0 4.642257 5.110026 3.330442 34 1 0 1.262780 6.266340 3.217904 35 1 0 -0.169686 9.935204 1.620825 36 1 0 2.621438 8.890271 6.623831 37 1 0 1.628329 4.625702 9.985657 38 1 0 1.205890 5.376102 12.013712 39 1 0 0.554439 6.228955 14.212678 40 1 0 0.607470 10.239049 12.685572 41 1 0 1.261350 9.373138 10.463317 42 1 0 4.733542 8.540420 5.025239 43 1 0 5.043995 6.844285 5.465786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073185 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444212 4.553772 0.964909 0.000000 6 N 6.836593 5.193278 5.426583 4.155235 4.671791 7 N 6.494166 5.217081 3.456751 4.010205 4.629804 8 N 5.318341 5.311460 3.610154 2.866551 3.619687 9 N 2.597204 7.635488 4.722925 4.190640 4.243757 10 N 9.322741 14.591601 11.551332 11.684240 11.598801 11 C 7.245990 5.119782 4.655295 4.575693 5.106911 12 C 5.587395 5.285416 4.844282 3.005169 3.664121 13 C 4.263506 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518385 3.609508 2.356159 2.456604 2.516276 16 C 5.028945 2.342730 3.624634 2.777412 2.478119 17 C 6.316375 1.347199 4.082469 4.160095 3.808649 18 C 7.049584 2.369414 3.621915 5.046499 4.811308 19 C 6.709578 3.620491 2.370187 4.877171 4.835351 20 C 5.534921 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689543 22 C 1.767135 6.656255 4.160692 2.854488 2.974908 23 C 1.681116 8.391751 6.572832 4.414582 4.352641 24 C 2.556429 8.532466 6.041506 4.882300 4.858654 25 C 3.983621 9.755749 7.045844 6.338294 6.290040 26 C 4.666158 10.822633 8.394958 7.277708 7.195627 27 C 6.041406 11.996282 9.409125 8.614861 8.524755 28 C 6.745100 12.206758 9.266093 9.105696 9.032816 29 C 6.300583 11.278156 8.067539 8.381594 8.337360 30 C 4.996423 10.025228 6.866280 7.002122 6.974398 31 C 8.167275 13.514056 10.510251 10.528574 10.448009 32 H 8.276514 5.366961 5.204200 5.587890 6.054653 33 H 5.049310 5.669413 5.462766 2.685211 3.339978 34 H 4.739215 2.552920 4.517607 2.433907 1.977104 35 H 8.039118 2.581269 4.533760 6.083974 5.786037 36 H 3.749237 6.100272 2.187188 3.367796 3.648129 37 H 2.411980 9.159011 7.636742 5.185022 5.078236 38 H 4.373738 10.851472 8.773998 7.117247 7.021282 39 H 6.724212 12.846197 10.430672 9.393902 9.287372 40 H 7.133652 11.637509 8.203372 9.013242 8.981627 41 H 4.950973 9.361621 5.930650 6.576045 6.580693 42 H 4.897633 6.216599 2.328344 3.293093 4.058054 43 H 3.928669 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529972 14.283893 13.518120 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438810 4.682536 12.109395 14 C 4.257838 3.347077 2.454968 3.765642 11.340364 15 C 4.254965 3.184497 2.854049 4.626837 12.020481 16 C 4.134500 3.712254 3.436640 5.564030 12.876986 17 C 4.749114 4.275685 4.388714 6.604081 13.667380 18 C 5.450806 4.460912 4.869604 6.843487 13.643378 19 C 5.510844 4.004675 4.457010 6.134484 12.876781 20 C 4.928096 3.315993 3.462437 5.029171 12.083559 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472282 7.948355 6.828031 2.298594 7.751288 24 C 8.855691 7.977883 7.006938 1.335502 6.838937 25 C 10.274921 9.277117 8.367142 2.431781 5.371339 26 C 11.287716 10.450173 9.456442 3.706340 4.818497 27 C 12.600820 11.663977 10.719508 4.844979 3.498959 28 C 12.986803 11.832058 11.010545 5.044890 2.586936 29 C 12.123804 10.815516 10.096668 4.204394 3.501171 30 C 10.755960 9.499265 8.748324 2.823234 4.819145 31 C 14.388712 13.179076 12.390690 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617609 14.068455 34 H 3.983034 4.116013 3.585816 5.770933 13.104853 35 H 6.248631 5.347907 5.869719 7.767642 14.315627 36 H 6.178790 4.667714 4.143031 2.546882 9.700814 37 H 9.208347 8.854739 7.679017 3.330475 7.686104 38 H 11.150041 10.519963 9.434703 4.061413 5.615877 39 H 13.408316 12.572756 11.578088 5.804614 3.479681 40 H 12.606482 11.150082 10.541196 4.841079 3.482732 41 H 10.143572 8.743509 8.100834 2.460994 5.635564 42 H 4.201726 2.489507 2.046360 4.759999 11.952196 43 H 4.001083 3.234750 2.078108 4.633794 11.900776 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709128 3.553497 2.556856 1.394205 17 C 4.475512 4.659607 4.681342 3.820021 2.386649 18 C 4.839170 5.425069 5.063548 4.345757 2.787992 19 C 4.721551 5.320842 4.404929 3.848237 2.421364 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502138 1.470963 2.420520 22 C 6.774454 5.515131 3.577479 2.557449 3.600793 23 C 8.802212 7.211977 5.632030 4.713329 5.818720 24 C 8.976363 7.625445 5.687219 4.775501 5.737804 25 C 10.331119 9.050539 7.006581 6.141911 7.009713 26 C 11.453876 10.030399 8.120371 7.270906 8.212513 27 C 12.710725 11.349867 9.354892 8.527709 9.405474 28 C 12.952933 11.774895 9.614774 8.810470 9.558062 29 C 11.977658 10.959315 8.700514 7.910995 8.552681 30 C 10.639246 9.589168 7.361499 6.541028 7.225770 31 C 14.321877 13.182162 10.986519 10.203449 10.910215 32 H 1.077245 3.125400 4.440164 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313244 3.997984 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599556 6.363796 6.133232 5.426539 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663888 37 H 9.643346 7.942173 6.540330 5.656890 6.778133 38 H 11.442988 9.874587 8.158276 7.313909 8.346798 39 H 13.586680 12.140775 10.231462 9.411553 10.332885 40 H 12.352135 11.488840 9.153249 8.404743 8.925307 41 H 9.918564 9.032549 6.728672 5.932209 6.494147 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799036 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544349 4.673649 4.970583 4.261642 2.985232 22 C 4.483622 5.653717 6.070666 5.472778 4.274638 23 C 6.416447 7.610635 8.205205 7.768410 6.634522 24 C 6.528306 7.614578 7.978373 7.373218 6.280877 25 C 7.830585 8.828312 9.072772 8.406284 7.392638 26 C 8.943328 9.977827 10.316339 9.720132 8.697742 27 C 10.166145 11.138029 11.386080 10.745513 9.780219 28 C 10.405844 11.276599 11.354530 10.619428 9.736352 29 C 9.473192 10.279459 10.242679 9.435708 8.595026 30 C 8.151575 9.014714 9.045510 8.257065 7.347279 31 C 11.763799 12.586763 12.603753 11.848850 11.018752 32 H 4.720258 4.834681 5.028194 4.988397 4.798112 33 H 4.038662 5.142220 6.066014 6.018506 5.068258 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085568 2.170820 3.366259 36 H 3.945172 4.854900 4.842412 3.895747 2.682899 37 H 7.271120 8.471710 9.144676 8.778458 7.659459 38 H 8.981293 10.084057 10.560360 10.053476 8.987972 39 H 11.041975 12.038066 12.346574 11.748940 10.772433 40 H 9.891164 10.599972 10.423625 9.551896 8.802982 41 H 7.491927 8.286520 8.203937 7.341494 6.471020 42 H 4.063083 5.009295 5.095981 4.185651 2.941320 43 H 4.396408 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315612 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958236 3.746357 2.414127 30 C 5.092513 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820072 9.943145 11.274355 33 H 4.639551 5.305567 6.696607 7.286644 8.735950 34 H 3.873571 4.589525 6.227217 6.568468 7.934429 35 H 6.003413 7.062757 9.145544 8.886973 9.920782 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932339 38 H 6.188087 4.829704 2.704388 2.735943 2.159046 39 H 8.135163 6.857935 5.044942 4.639241 3.393734 40 H 6.935338 6.176547 5.900452 4.611591 3.394762 41 H 4.463544 3.767300 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070774 5.886009 7.080074 43 H 2.820030 3.545046 5.263215 5.458878 6.780427 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430870 13.668390 13.857194 12.835651 11.514144 33 H 9.603104 10.953029 11.495498 10.789307 9.417649 34 H 8.932025 10.209872 10.589727 9.770416 8.429313 35 H 11.160077 12.184490 12.100650 10.972622 9.829755 36 H 6.236589 7.305920 7.293707 6.205075 4.908854 37 H 2.875290 4.205555 5.250612 5.290532 4.304278 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277212 9.426255 9.538242 8.525016 7.240134 43 H 7.781551 9.035016 9.399283 8.595109 7.269427 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915096 4.154028 0.000000 34 H 11.974342 5.002405 3.573596 0.000000 35 H 13.306765 5.622298 7.025662 4.250081 0.000000 36 H 8.609537 6.645363 5.405587 4.509025 5.823430 37 H 6.580794 10.678707 7.321900 6.973363 10.069463 38 H 4.567346 12.454008 9.342301 8.840927 11.431961 39 H 2.664983 14.565154 11.678412 11.017631 13.145927 40 H 2.667169 13.156268 11.406350 10.288274 11.096167 41 H 4.583888 10.745878 8.971207 7.883413 8.975157 42 H 10.860878 4.577993 3.827306 4.525936 6.130017 43 H 10.775108 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588170 2.203307 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528397 6.312001 4.945478 4.291354 0.000000 41 H 4.101786 4.785497 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443696 10.354555 8.865129 43 H 3.375783 6.084252 7.730585 9.851034 9.128663 41 42 43 41 H 0.000000 42 H 6.505553 0.000000 43 H 6.758610 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602499424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250486652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3100 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3156 1080. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000722 -0.000000148 -0.000000345 2 9 -0.000001930 0.000001968 0.000000660 3 9 0.000000281 -0.000000081 0.000000074 4 8 -0.000001405 0.000000023 -0.000000509 5 1 -0.000001350 0.000000502 -0.000000232 6 7 -0.000002347 -0.000000220 -0.000001110 7 7 -0.000001134 -0.000000352 -0.000000774 8 7 -0.000001283 -0.000000491 -0.000000897 9 7 0.000000669 -0.000000410 0.000000081 10 7 0.000003610 -0.000000602 0.000001086 11 6 -0.000001790 -0.000000180 -0.000000877 12 6 -0.000001994 -0.000000406 -0.000001122 13 6 -0.000000688 -0.000000587 -0.000000698 14 6 -0.000000796 -0.000000026 -0.000000121 15 6 -0.000000650 0.000000613 0.000000125 16 6 -0.000001221 0.000001048 0.000000323 17 6 -0.000001370 0.000001283 0.000000573 18 6 -0.000000884 0.000001291 0.000000660 19 6 0.000000063 0.000001864 0.000000902 20 6 0.000000131 0.000000221 0.000000581 21 6 -0.000000084 -0.000000152 0.000000024 22 6 0.000000076 -0.000000022 -0.000000248 23 6 -0.000000092 -0.000000250 -0.000000330 24 6 0.000000599 -0.000000172 -0.000000011 25 6 0.000001251 -0.000000391 0.000000224 26 6 0.000001203 -0.000000453 0.000000107 27 6 0.000001797 -0.000000489 0.000000356 28 6 0.000002464 -0.000000461 0.000000694 29 6 0.000002526 -0.000000432 0.000000791 30 6 0.000001914 -0.000000351 0.000000568 31 6 0.000003157 -0.000000631 0.000000712 32 1 -0.000001871 -0.000000082 -0.000000841 33 1 -0.000002243 -0.000000415 -0.000001260 34 1 -0.000001786 0.000001054 0.000000039 35 1 -0.000000758 0.000002031 0.000001115 36 1 0.000000480 -0.000000270 0.000000067 37 1 -0.000000275 -0.000000290 -0.000000382 38 1 0.000000684 -0.000000492 -0.000000085 39 1 0.000001776 -0.000000620 0.000000265 40 1 0.000003049 -0.000000383 0.000000979 41 1 0.000001943 -0.000000254 0.000000628 42 1 -0.000000199 -0.000000808 -0.000000684 43 1 -0.000000803 -0.000000976 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000071 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= 1.36D-11 DEPred=-1.33D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00317 0.00517 0.00624 0.01028 Eigenvalues --- 0.01193 0.01335 0.01506 0.01615 0.01840 Eigenvalues --- 0.01866 0.01884 0.01944 0.02081 0.02118 Eigenvalues --- 0.02123 0.02181 0.02186 0.02191 0.02202 Eigenvalues --- 0.02224 0.02227 0.02253 0.02257 0.02274 Eigenvalues --- 0.02286 0.02362 0.02479 0.02493 0.02512 Eigenvalues --- 0.02623 0.03686 0.04679 0.05027 0.05382 Eigenvalues --- 0.05538 0.06423 0.06582 0.07209 0.07529 Eigenvalues --- 0.07920 0.08273 0.09206 0.11965 0.12798 Eigenvalues --- 0.14738 0.15731 0.15900 0.15966 0.15990 Eigenvalues --- 0.16004 0.16007 0.16014 0.16054 0.16105 Eigenvalues --- 0.16158 0.16975 0.19825 0.21890 0.22038 Eigenvalues --- 0.22847 0.23053 0.23201 0.23654 0.23743 Eigenvalues --- 0.23899 0.24175 0.24521 0.24890 0.25035 Eigenvalues --- 0.25090 0.25462 0.25841 0.26354 0.26791 Eigenvalues --- 0.28051 0.29054 0.33052 0.33857 0.34735 Eigenvalues --- 0.34907 0.35449 0.35494 0.35809 0.35846 Eigenvalues --- 0.35875 0.35896 0.35954 0.36119 0.36223 Eigenvalues --- 0.36366 0.36490 0.36877 0.38393 0.40321 Eigenvalues --- 0.41092 0.41373 0.42207 0.42315 0.42976 Eigenvalues --- 0.44187 0.45367 0.45592 0.46243 0.46536 Eigenvalues --- 0.46962 0.47255 0.47346 0.48427 0.49591 Eigenvalues --- 0.50425 0.52141 0.52557 0.52862 0.53263 Eigenvalues --- 0.54222 0.54875 0.55916 0.56854 0.57403 Eigenvalues --- 0.60729 0.67291 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.45424670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.16450534D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 -0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 0.00000 0.00000 -0.00000 -0.00000 1.85095 A27 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 -0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 -0.00000 0.00000 -0.00000 -0.00000 1.99503 A53 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 -0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 -0.00000 0.00000 0.00000 0.00000 2.10399 A59 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00508 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08217 D3 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00001 0.00001 3.13583 D5 -2.85000 0.00000 0.00000 0.00001 0.00001 -2.84999 D6 -0.77127 -0.00000 0.00000 0.00001 0.00001 -0.77126 D7 1.30460 0.00000 0.00000 0.00001 0.00001 1.30461 D8 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 0.00000 0.00000 0.00000 0.00000 3.13276 D12 -0.01311 0.00000 0.00000 -0.00000 -0.00000 -0.01311 D13 -3.03776 0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 -0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11608 -0.00000 0.00000 -0.00000 -0.00000 -0.11609 D20 1.75465 -0.00000 0.00000 -0.00001 -0.00001 1.75465 D21 -0.35309 -0.00000 0.00000 -0.00001 -0.00001 -0.35309 D22 -2.44539 0.00000 0.00000 -0.00001 -0.00001 -2.44540 D23 -1.24485 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08187 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94138 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99287 -0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88918 -0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98866 0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24055 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 0.00000 0.00000 1.95860 D42 -1.09424 0.00000 0.00000 0.00000 0.00000 -1.09423 D43 -2.20631 -0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09738 -0.00000 0.00000 -0.00001 -0.00001 0.09737 D46 -3.02965 -0.00000 0.00000 -0.00001 -0.00001 -3.02966 D47 -1.95866 -0.00000 0.00000 -0.00001 -0.00001 -1.95868 D48 1.19749 -0.00000 0.00000 -0.00001 -0.00001 1.19748 D49 2.23054 -0.00000 0.00000 -0.00001 -0.00001 2.23053 D50 -0.89650 -0.00000 0.00000 -0.00001 -0.00001 -0.89651 D51 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08458 D52 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 -0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 -0.00000 0.00000 -0.00000 -0.00000 3.04783 D55 0.04531 -0.00000 0.00000 0.00000 0.00000 0.04532 D56 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D57 -3.00886 -0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 0.00000 0.00000 0.00000 0.00000 0.08277 D59 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 -0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 -0.00000 0.00000 0.00000 0.00000 -2.99603 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 0.00001 0.00001 -3.11020 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01705 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D77 -3.13088 -0.00000 0.00000 -0.00001 -0.00001 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D79 -3.08289 -0.00000 0.00000 -0.00007 -0.00007 -3.08297 D80 0.05962 -0.00000 0.00000 -0.00007 -0.00007 0.05955 D81 0.06969 -0.00000 0.00000 -0.00008 -0.00008 0.06962 D82 -3.07098 -0.00000 0.00000 -0.00007 -0.00007 -3.07105 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13592 0.00000 0.00000 0.00001 0.00001 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.342857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234589 5.339243 7.762827 2 9 0 -0.205404 7.360555 1.439032 3 9 0 3.014084 10.099902 4.844386 4 8 0 2.772696 5.895584 5.090527 5 1 0 1.828465 5.707016 5.027923 6 7 0 4.863598 6.233820 1.515658 7 7 0 4.814753 8.237701 2.555531 8 7 0 4.708171 7.232074 3.451977 9 7 0 1.910332 7.712384 8.767077 10 7 0 -0.147551 9.180621 15.916521 11 6 0 4.909327 7.586621 1.414641 12 6 0 4.727086 6.049520 2.812872 13 6 0 4.453273 7.510499 4.840387 14 6 0 2.961346 7.288550 5.176006 15 6 0 2.067517 8.055122 4.155639 16 6 0 1.279253 7.344893 3.251195 17 6 0 0.549916 8.053017 2.313638 18 6 0 0.528529 9.445510 2.292514 19 6 0 1.344409 10.141773 3.162656 20 6 0 2.109316 9.440833 4.048460 21 6 0 2.608462 7.816492 6.502837 22 6 0 2.242780 7.100836 7.623244 23 6 0 1.787167 5.499172 9.375398 24 6 0 1.659713 6.842563 9.748998 25 6 0 1.274810 7.322416 11.081725 26 6 0 1.073945 6.440058 12.146221 27 6 0 0.707997 6.913915 13.392083 28 6 0 0.538668 8.287171 13.587769 29 6 0 0.739317 9.178513 12.529538 30 6 0 1.104684 8.694556 11.288367 31 6 0 0.160020 8.780465 14.873280 32 1 0 5.021889 8.105107 0.477112 33 1 0 4.642294 5.110044 3.330436 34 1 0 1.262789 6.266319 3.217923 35 1 0 -0.169729 9.935165 1.620851 36 1 0 2.621453 8.890271 6.623832 37 1 0 1.628353 4.625701 9.985658 38 1 0 1.205733 5.376090 12.013672 39 1 0 0.554274 6.228947 14.212633 40 1 0 0.607613 10.239064 12.685601 41 1 0 1.261503 9.373151 10.463350 42 1 0 4.733546 8.540440 5.025230 43 1 0 5.044019 6.844307 5.465773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073164 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782132 4.934434 4.218429 0.000000 5 H 2.789246 4.444204 4.553771 0.964909 0.000000 6 N 6.836598 5.193283 5.426576 4.155234 4.671783 7 N 6.494170 5.217081 3.456741 4.010202 4.629796 8 N 5.318350 5.311466 3.610149 2.866551 3.619684 9 N 2.597203 7.635468 4.722924 4.190639 4.243758 10 N 9.322742 14.591562 11.551328 11.684240 11.598800 11 C 7.245992 5.119782 4.655285 4.575690 5.106900 12 C 5.587404 5.285425 4.844277 3.005171 3.664118 13 C 4.263516 5.770179 2.962480 2.344112 3.190194 14 C 3.319581 4.898823 2.831334 1.408280 1.951051 15 C 4.518376 3.609508 2.356159 2.456603 2.516273 16 C 5.028929 2.342730 3.624634 2.777412 2.478112 17 C 6.316357 1.347199 4.082469 4.160094 3.808642 18 C 7.049567 2.369415 3.621914 5.046498 4.811303 19 C 6.709567 3.620493 2.370186 4.877173 4.835349 20 C 5.534913 4.061354 1.373490 3.754301 3.870351 21 C 2.804304 5.811011 2.851131 2.389871 2.689546 22 C 1.767134 6.656240 4.160691 2.854487 2.974909 23 C 1.681116 8.391722 6.572832 4.414582 4.352637 24 C 2.556429 8.532438 6.041506 4.882300 4.858652 25 C 3.983621 9.755717 7.045843 6.338294 6.290038 26 C 4.666158 10.822566 8.394962 7.277707 7.195611 27 C 6.041407 11.996216 9.409127 8.614859 8.524742 28 C 6.745101 12.206722 9.266090 9.105696 9.032815 29 C 6.300585 11.278155 8.067532 8.381595 8.337371 30 C 4.996424 10.025233 6.866272 7.002124 6.974412 31 C 8.167276 13.514019 10.510248 10.528574 10.448008 32 H 8.276514 5.366958 5.204188 5.587885 6.054641 33 H 5.049323 5.669425 5.462764 2.685217 3.339980 34 H 4.739200 2.552919 4.517607 2.433908 1.977096 35 H 8.039099 2.581269 4.533760 6.083974 5.786032 36 H 3.749237 6.100271 2.187189 3.367796 3.648133 37 H 2.411979 9.158980 7.636740 5.185020 5.078231 38 H 4.373739 10.851379 8.774007 7.117246 7.021254 39 H 6.724213 12.846110 10.430676 9.393899 9.287351 40 H 7.133654 11.637531 8.203360 9.013243 8.981647 41 H 4.950974 9.361660 5.930638 6.576048 6.580720 42 H 4.897641 6.216604 2.328342 3.293093 4.058053 43 H 3.928686 6.636083 3.886599 2.489939 3.438740 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877131 6.025686 0.000000 10 N 15.529975 14.283894 13.518126 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941543 15.440770 12 C 1.317333 2.205005 1.344339 6.793510 14.327299 13 C 3.584982 2.424883 1.438810 4.682543 12.109403 14 C 4.257836 3.347073 2.454967 3.765642 11.340363 15 C 4.254963 3.184492 2.854050 4.626828 12.020467 16 C 4.134501 3.712252 3.436644 5.564016 12.876963 17 C 4.749116 4.275683 4.388718 6.604063 13.667348 18 C 5.450806 4.460908 4.869606 6.843469 13.643344 19 C 5.510843 4.004669 4.457011 6.134471 12.876756 20 C 4.928092 3.315985 3.462435 5.029163 12.083544 21 C 5.697583 4.541626 3.749410 2.371710 9.903227 22 C 6.702463 5.795621 4.847148 1.338980 8.877930 23 C 8.472288 7.948359 6.828040 2.298594 7.751290 24 C 8.855695 7.977885 7.006946 1.335502 6.838937 25 C 10.274925 9.277119 8.367150 2.431781 5.371340 26 C 11.287731 10.450191 9.456466 3.706341 4.818496 27 C 12.600834 11.663992 10.719530 4.844980 3.498959 28 C 12.986806 11.832059 11.010553 5.044890 2.586936 29 C 12.123797 10.815503 10.096660 4.204392 3.501171 30 C 10.755952 9.499250 8.748313 2.823231 4.819145 31 C 14.388715 13.179077 12.390696 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863382 16.317328 33 H 2.145988 3.226834 2.126528 6.617617 14.068467 34 H 3.983037 4.116013 3.585822 5.770921 13.104832 35 H 6.248632 5.347904 5.869722 7.767622 14.315586 36 H 6.178786 4.667707 4.143027 2.546882 9.700812 37 H 9.208353 8.854743 7.679026 3.330475 7.686109 38 H 11.150067 10.519994 9.434743 4.061417 5.615876 39 H 13.408336 12.572780 11.578119 5.804615 3.479680 40 H 12.606468 11.150058 10.541176 4.841076 3.482732 41 H 10.143554 8.743480 8.100808 2.460989 5.635563 42 H 4.201726 2.489509 2.046360 4.760004 11.952204 43 H 4.001082 3.234752 2.078108 4.633807 11.900794 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246333 3.199600 1.545234 0.000000 15 C 3.975984 3.591486 2.541126 1.558111 0.000000 16 C 4.075389 3.709134 3.553499 2.556856 1.394205 17 C 4.475509 4.659613 4.681344 3.820021 2.386648 18 C 4.839165 5.425072 5.063550 4.345757 2.787992 19 C 4.721545 5.320845 4.404930 3.848239 2.421365 20 C 4.267923 4.458745 3.138068 2.574808 1.390478 21 C 5.588968 4.607234 2.502139 1.470962 2.420517 22 C 6.774453 5.515136 3.577485 2.557449 3.600786 23 C 8.802215 7.211987 5.632041 4.713329 5.818708 24 C 8.976365 7.625453 5.687229 4.775500 5.737793 25 C 10.331120 9.050548 7.006591 6.141911 7.009701 26 C 11.453889 10.030421 8.120401 7.270908 8.212491 27 C 12.710736 11.349888 9.354919 8.527710 9.405452 28 C 12.952933 11.774903 9.614783 8.810469 9.558049 29 C 11.977647 10.959311 8.700505 7.910992 8.552678 30 C 10.639234 9.589162 7.361487 6.541025 7.225769 31 C 14.321877 13.182169 10.986527 10.203448 10.910201 32 H 1.077245 3.125400 4.440163 5.195403 4.718302 33 H 3.142453 1.075953 2.842158 3.313247 3.997989 34 H 4.276946 3.494628 3.789401 2.786421 2.174102 35 H 5.599553 6.363801 6.133234 5.426539 3.868460 36 H 5.836912 5.198748 2.905170 2.185689 2.663887 37 H 9.643349 7.942183 6.540340 5.656888 6.778120 38 H 11.443012 9.874622 8.158324 7.313915 8.346770 39 H 13.586698 12.140803 10.231499 9.411556 10.332858 40 H 12.352115 11.488826 9.153227 8.404737 8.925311 41 H 9.918541 9.032531 6.728640 5.932203 6.494157 42 H 3.738585 3.331553 1.083281 2.175007 2.845950 43 H 4.120782 2.787475 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799039 2.390597 1.381155 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544345 4.673645 4.970578 4.261640 2.985230 22 C 4.483610 5.653703 6.070653 5.472770 4.274632 23 C 6.416427 7.610610 8.205182 7.768394 6.634512 24 C 6.528287 7.614554 7.978350 7.373201 6.280866 25 C 7.830564 8.828285 9.072745 8.406264 7.392626 26 C 8.943286 9.977772 10.316286 9.720096 8.697722 27 C 10.166105 11.137975 11.386027 10.745476 9.780199 28 C 10.405822 11.276569 11.354499 10.619405 9.736339 29 C 9.473190 10.279457 10.242674 9.435702 8.595021 30 C 8.151577 9.014717 9.045511 8.257063 7.347277 31 C 11.763776 12.586732 12.603720 11.848825 11.018737 32 H 4.720252 4.834675 5.028185 4.988387 4.798101 33 H 4.038672 5.142229 6.066021 6.018512 5.068261 34 H 1.079213 2.125608 3.391574 3.876707 3.388796 35 H 3.386307 2.130804 1.085568 2.170821 3.366258 36 H 3.945172 4.854899 4.842411 3.895747 2.682899 37 H 7.271099 8.471683 9.144651 8.778441 7.659448 38 H 8.981236 10.083983 10.560289 10.053430 8.987948 39 H 11.041923 12.037996 12.346505 11.748894 10.772409 40 H 9.891176 10.599989 10.423639 9.551902 8.802982 41 H 7.491952 8.286551 8.203966 7.341512 6.471027 42 H 4.063087 5.009299 5.095984 4.185654 2.941321 43 H 4.396409 5.620845 6.101269 5.464864 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008085 4.718063 3.011878 2.500362 1.397158 27 C 7.203340 5.972437 4.393160 3.766022 2.413690 28 C 7.396069 6.315612 5.203437 4.252034 2.784405 29 C 6.455224 5.536141 4.958239 3.746357 2.414127 30 C 5.092508 4.155519 3.786254 2.471355 1.398004 31 C 8.774305 7.728005 6.606148 5.680036 4.212428 32 H 6.497484 7.732995 9.820073 9.943144 11.274353 33 H 4.639554 5.305574 6.696622 7.286655 8.735962 34 H 3.873569 4.589515 6.227198 6.568451 7.934411 35 H 6.003408 7.062743 9.145517 8.886946 9.920750 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476322 1.077307 2.229679 2.932341 38 H 6.188094 4.829708 2.704386 2.735944 2.159046 39 H 8.135167 6.857937 5.044942 4.639241 3.393734 40 H 6.935331 6.176545 5.900455 4.611591 3.394762 41 H 4.463536 3.767297 4.058039 2.659464 2.141981 42 H 2.687640 3.876345 6.070785 5.886019 7.080084 43 H 2.820033 3.545057 5.263235 5.458896 6.780446 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430879 13.668397 13.857191 12.835637 11.514130 33 H 9.603130 10.953053 11.495510 10.789306 9.417647 34 H 8.931984 10.209833 10.589707 9.770417 8.429318 35 H 11.160013 12.184426 12.100613 10.972617 9.829756 36 H 6.236593 7.305923 7.293706 6.205068 4.908847 37 H 2.875290 4.205556 5.250617 5.290539 4.304284 38 H 1.080262 2.124302 3.375966 3.865498 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864390 40 H 3.865339 3.400855 2.151407 1.080033 2.141225 41 H 3.386778 3.864154 3.385829 2.140021 1.079693 42 H 8.277246 9.426285 9.538251 8.525001 7.240117 43 H 7.781599 9.035060 9.399301 8.595100 7.269414 31 32 33 34 35 31 C 0.000000 32 H 15.209981 0.000000 33 H 12.915108 4.154028 0.000000 34 H 11.974322 5.002401 3.573609 0.000000 35 H 13.306725 5.622291 7.025670 4.250080 0.000000 36 H 8.609535 6.645355 5.405587 4.509026 5.823429 37 H 6.580799 10.678708 7.321913 6.973342 10.069434 38 H 4.567345 12.454028 9.342341 8.840869 11.431876 39 H 2.664983 14.565167 11.678445 11.017579 13.145844 40 H 2.667169 13.156246 11.406341 10.288289 11.096184 41 H 4.583887 10.745855 8.971193 7.883440 8.975192 42 H 10.860886 4.577994 3.827305 4.525941 6.130021 43 H 10.775126 5.145566 2.780057 4.436733 7.177743 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588179 2.203301 0.000000 39 H 8.303359 4.646650 2.446874 0.000000 40 H 6.528387 6.312008 4.945478 4.291353 0.000000 41 H 4.101772 4.785505 4.287552 4.944018 2.473009 42 H 2.671862 7.040828 8.443750 10.354598 8.865097 43 H 3.375780 6.084271 7.730659 9.851093 9.128636 41 42 43 41 H 0.000000 42 H 6.505509 0.000000 43 H 6.758569 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354707 0.0584636 0.0556853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4609205600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4257192753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2330 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3046 2902. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000739 -0.000000327 -0.000000374 2 9 -0.000001754 0.000002126 0.000000857 3 9 0.000000594 0.000000135 0.000000314 4 8 -0.000001218 -0.000000081 -0.000000493 5 1 -0.000001539 0.000000484 -0.000000204 6 7 -0.000002245 -0.000000156 -0.000001175 7 7 -0.000001118 -0.000000478 -0.000000770 8 7 -0.000001345 -0.000000610 -0.000000857 9 7 0.000000660 -0.000000093 0.000000083 10 7 0.000003665 -0.000000635 0.000001007 11 6 -0.000001812 -0.000000106 -0.000001017 12 6 -0.000002057 -0.000000278 -0.000001035 13 6 -0.000000747 -0.000000726 -0.000000729 14 6 -0.000000601 0.000000244 -0.000000412 15 6 -0.000000683 0.000000222 0.000000085 16 6 -0.000001433 0.000001136 0.000000028 17 6 -0.000001278 0.000001861 0.000000596 18 6 -0.000000521 0.000001630 0.000001105 19 6 -0.000000389 0.000000329 0.000000417 20 6 -0.000000327 0.000000885 0.000000176 21 6 0.000000049 -0.000000289 -0.000000404 22 6 -0.000000022 -0.000000170 0.000000205 23 6 -0.000000092 -0.000000285 -0.000000329 24 6 0.000000544 -0.000000451 0.000000143 25 6 0.000001269 -0.000000329 0.000000226 26 6 0.000001212 -0.000000529 0.000000140 27 6 0.000001850 -0.000000539 0.000000394 28 6 0.000002514 -0.000000577 0.000000618 29 6 0.000002486 -0.000000324 0.000000720 30 6 0.000001916 -0.000000335 0.000000490 31 6 0.000003010 -0.000000501 0.000001015 32 1 -0.000001857 -0.000000095 -0.000000850 33 1 -0.000002285 -0.000000454 -0.000001217 34 1 -0.000001767 0.000001068 0.000000118 35 1 -0.000000608 0.000001902 0.000001273 36 1 0.000000442 0.000000060 0.000000110 37 1 -0.000000293 -0.000000316 -0.000000361 38 1 0.000000729 -0.000000507 -0.000000090 39 1 0.000001805 -0.000000618 0.000000286 40 1 0.000003013 -0.000000345 0.000000984 41 1 0.000001905 -0.000000236 0.000000595 42 1 -0.000000181 -0.000000704 -0.000000640 43 1 -0.000000752 -0.000000986 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000087 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= -2.50D-11 DEPred=-1.34D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00349 0.00527 0.00627 0.01011 Eigenvalues --- 0.01192 0.01332 0.01501 0.01614 0.01840 Eigenvalues --- 0.01866 0.01879 0.01943 0.02079 0.02118 Eigenvalues --- 0.02122 0.02164 0.02183 0.02188 0.02204 Eigenvalues --- 0.02225 0.02228 0.02253 0.02257 0.02270 Eigenvalues --- 0.02285 0.02366 0.02478 0.02493 0.02511 Eigenvalues --- 0.02622 0.03676 0.04654 0.05016 0.05378 Eigenvalues --- 0.05546 0.06406 0.06499 0.07190 0.07584 Eigenvalues --- 0.07893 0.08274 0.09199 0.11915 0.12793 Eigenvalues --- 0.14807 0.15716 0.15852 0.15967 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16053 0.16106 Eigenvalues --- 0.16135 0.16959 0.19818 0.21888 0.22038 Eigenvalues --- 0.22812 0.23053 0.23190 0.23657 0.23691 Eigenvalues --- 0.23857 0.24159 0.24483 0.24890 0.25052 Eigenvalues --- 0.25090 0.25444 0.25840 0.26357 0.26802 Eigenvalues --- 0.28036 0.29064 0.32994 0.33663 0.34700 Eigenvalues --- 0.34914 0.35481 0.35505 0.35802 0.35846 Eigenvalues --- 0.35873 0.35898 0.35952 0.36126 0.36217 Eigenvalues --- 0.36366 0.36480 0.36857 0.38478 0.40316 Eigenvalues --- 0.41083 0.41431 0.42054 0.42306 0.42974 Eigenvalues --- 0.44117 0.45294 0.45488 0.46237 0.46573 Eigenvalues --- 0.46976 0.47250 0.47352 0.48378 0.49562 Eigenvalues --- 0.50463 0.52126 0.52556 0.52861 0.53389 Eigenvalues --- 0.54435 0.54953 0.56036 0.56795 0.57361 Eigenvalues --- 0.60659 0.66790 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.27221004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33612 0.66388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 -0.00000 0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 -0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 -0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 -0.00000 0.00000 2.05616 R21 2.94440 0.00000 -0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 0.00000 -0.00000 0.00000 2.77972 R23 2.63466 0.00000 -0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 -0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 -0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 -0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 -0.00000 0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 -0.00000 0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 -0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R33 2.64597 0.00000 -0.00000 0.00000 -0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 0.00000 2.03581 R35 2.77383 0.00000 -0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 0.00000 -0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 R40 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 0.00000 0.00000 -0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 -0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 -0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 A1 1.55296 0.00000 -0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 -0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 -0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 -0.00000 0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 -0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 -0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 -0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 -0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 -0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 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0.08277 D59 3.13686 -0.00000 -0.00000 -0.00000 -0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 -0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 -0.00000 -0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 0.00000 -3.10123 D64 0.09162 0.00000 -0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 0.00000 -0.00000 -0.00000 -0.00000 0.09429 D66 -2.99603 0.00000 -0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 -0.00000 -0.00000 0.00000 -0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04702 D71 0.09019 0.00000 -0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 -0.00000 -0.00000 -0.00001 -3.11020 D73 -3.06575 0.00000 -0.00000 -0.00000 -0.00000 -3.06575 D74 0.01705 0.00000 -0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13451 0.00000 -0.00000 0.00000 -0.00000 3.13451 D77 -3.13089 -0.00000 0.00001 -0.00000 0.00001 -3.13089 D78 0.00028 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08297 0.00000 0.00005 -0.00000 0.00005 -3.08292 D80 0.05955 0.00000 0.00005 -0.00000 0.00005 0.05960 D81 0.06962 0.00000 0.00005 -0.00000 0.00005 0.06967 D82 -3.07105 0.00000 0.00005 -0.00000 0.00005 -3.07100 D83 -3.13835 -0.00000 -0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 -0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D93 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D94 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13913 -0.00000 -0.00000 0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.823448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234570 5.339243 7.762824 2 9 0 -0.205386 7.360581 1.439002 3 9 0 3.014086 10.099903 4.844391 4 8 0 2.772670 5.895585 5.090523 5 1 0 1.828438 5.707024 5.027919 6 7 0 4.863602 6.233806 1.515668 7 7 0 4.814768 8.237687 2.555542 8 7 0 4.708165 7.232061 3.451986 9 7 0 1.910319 7.712385 8.767077 10 7 0 -0.147529 9.180615 15.916533 11 6 0 4.909346 7.586607 1.414652 12 6 0 4.727075 6.049507 2.812881 13 6 0 4.453260 7.510489 4.840394 14 6 0 2.961329 7.288551 5.176005 15 6 0 2.067514 8.055130 4.155632 16 6 0 1.279254 7.344908 3.251178 17 6 0 0.549929 8.053037 2.313616 18 6 0 0.528552 9.445530 2.292494 19 6 0 1.344428 10.141786 3.162644 20 6 0 2.109322 9.440841 4.048455 21 6 0 2.608444 7.816493 6.502835 22 6 0 2.242763 7.100837 7.623242 23 6 0 1.787156 5.499172 9.375398 24 6 0 1.659705 6.842564 9.748999 25 6 0 1.274808 7.322415 11.081728 26 6 0 1.074005 6.440061 12.146238 27 6 0 0.708063 6.913916 13.392102 28 6 0 0.538678 8.287167 13.587776 29 6 0 0.739265 9.178505 12.529530 30 6 0 1.104628 8.694551 11.288357 31 6 0 0.160037 8.780460 14.873290 32 1 0 5.021923 8.105091 0.477125 33 1 0 4.642266 5.110032 3.330444 34 1 0 1.262784 6.266333 3.217906 35 1 0 -0.169696 9.935191 1.620825 36 1 0 2.621436 8.890272 6.623831 37 1 0 1.628339 4.625702 9.985658 38 1 0 1.205840 5.376098 12.013699 39 1 0 0.554389 6.228951 14.212665 40 1 0 0.607519 10.239053 12.685584 41 1 0 1.261400 9.373143 10.463329 42 1 0 4.733539 8.540428 5.025238 43 1 0 5.043998 6.844294 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073183 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782132 4.934434 4.218430 0.000000 5 H 2.789250 4.444211 4.553771 0.964909 0.000000 6 N 6.836593 5.193278 5.426584 4.155235 4.671790 7 N 6.494166 5.217080 3.456752 4.010204 4.629802 8 N 5.318342 5.311460 3.610154 2.866551 3.619686 9 N 2.597203 7.635487 4.722924 4.190639 4.243758 10 N 9.322741 14.591599 11.551330 11.684240 11.598801 11 C 7.245989 5.119782 4.655295 4.575693 5.106909 12 C 5.587396 5.285417 4.844282 3.005169 3.664121 13 C 4.263507 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831334 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456604 2.516276 16 C 5.028943 2.342730 3.624634 2.777412 2.478118 17 C 6.316373 1.347199 4.082469 4.160095 3.808648 18 C 7.049582 2.369414 3.621915 5.046499 4.811307 19 C 6.709577 3.620492 2.370187 4.877172 4.835351 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689544 22 C 1.767135 6.656254 4.160691 2.854487 2.974909 23 C 1.681116 8.391749 6.572831 4.414582 4.352641 24 C 2.556429 8.532464 6.041505 4.882300 4.858654 25 C 3.983621 9.755747 7.045843 6.338294 6.290040 26 C 4.666157 10.822619 8.394958 7.277707 7.195622 27 C 6.041406 11.996270 9.409124 8.614860 8.524752 28 C 6.745100 12.206756 9.266091 9.105695 9.032817 29 C 6.300584 11.278165 8.067536 8.381594 8.337364 30 C 4.996423 10.025238 6.866276 7.002123 6.974404 31 C 8.167275 13.514054 10.510249 10.528574 10.448009 32 H 8.276513 5.366961 5.204200 5.587889 6.054651 33 H 5.049310 5.669414 5.462767 2.685212 3.339978 34 H 4.739214 2.552920 4.517607 2.433908 1.977103 35 H 8.039117 2.581268 4.533760 6.083974 5.786037 36 H 3.749237 6.100272 2.187187 3.367796 3.648129 37 H 2.411980 9.159009 7.636740 5.185021 5.078236 38 H 4.373738 10.851450 8.774000 7.117246 7.021273 39 H 6.724212 12.846178 10.430673 9.393900 9.287366 40 H 7.133653 11.637526 8.203367 9.013242 8.981635 41 H 4.950973 9.361642 5.930646 6.576046 6.580702 42 H 4.897633 6.216599 2.328344 3.293093 4.058053 43 H 3.928671 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877131 6.025682 0.000000 10 N 15.529971 14.283892 13.518119 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440770 12 C 1.317334 2.205005 1.344339 6.793506 14.327291 13 C 3.584983 2.424883 1.438811 4.682536 12.109394 14 C 4.257838 3.347076 2.454968 3.765642 11.340364 15 C 4.254965 3.184496 2.854049 4.626836 12.020480 16 C 4.134500 3.712253 3.436640 5.564029 12.876985 17 C 4.749115 4.275684 4.388715 6.604080 13.667378 18 C 5.450806 4.460911 4.869604 6.843486 13.643376 19 C 5.510845 4.004675 4.457011 6.134483 12.876780 20 C 4.928097 3.315992 3.462437 5.029171 12.083558 21 C 5.697585 4.541629 3.749409 2.371710 9.903227 22 C 6.702462 5.795621 4.847144 1.338980 8.877930 23 C 8.472282 7.948354 6.828031 2.298594 7.751288 24 C 8.855691 7.977883 7.006938 1.335502 6.838937 25 C 10.274921 9.277116 8.367142 2.431781 5.371339 26 C 11.287718 10.450178 9.456447 3.706340 4.818496 27 C 12.600822 11.663980 10.719512 4.844980 3.498959 28 C 12.986803 11.832057 11.010545 5.044890 2.586936 29 C 12.123801 10.815512 10.096663 4.204394 3.501171 30 C 10.755957 9.499260 8.748318 2.823233 4.819145 31 C 14.388711 13.179076 12.390689 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617609 14.068455 34 H 3.983034 4.116012 3.585816 5.770933 13.104852 35 H 6.248632 5.347906 5.869719 7.767642 14.315626 36 H 6.178790 4.667713 4.143031 2.546882 9.700813 37 H 9.208346 8.854738 7.679017 3.330475 7.686105 38 H 11.150047 10.519971 9.434713 4.061414 5.615877 39 H 13.408320 12.572762 11.578095 5.804614 3.479681 40 H 12.606477 11.150074 10.541187 4.841078 3.482732 41 H 10.143566 8.743500 8.100824 2.460993 5.635563 42 H 4.201726 2.489507 2.046360 4.759999 11.952195 43 H 4.001083 3.234750 2.078108 4.633794 11.900776 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199600 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075391 3.709129 3.553497 2.556856 1.394205 17 C 4.475512 4.659608 4.681342 3.820021 2.386649 18 C 4.839169 5.425069 5.063548 4.345757 2.787992 19 C 4.721552 5.320844 4.404929 3.848238 2.421365 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502138 1.470963 2.420520 22 C 6.774454 5.515131 3.577479 2.557449 3.600793 23 C 8.802212 7.211977 5.632030 4.713328 5.818718 24 C 8.976363 7.625445 5.687220 4.775500 5.737803 25 C 10.331119 9.050539 7.006581 6.141911 7.009712 26 C 11.453879 10.030403 8.120377 7.270906 8.212508 27 C 12.710728 11.349871 9.354897 8.527709 9.405470 28 C 12.952933 11.774895 9.614773 8.810469 9.558061 29 C 11.977655 10.959312 8.700508 7.910994 8.552683 30 C 10.639242 9.589164 7.361492 6.541027 7.225773 31 C 14.321876 13.182162 10.986518 10.203449 10.910214 32 H 1.077245 3.125400 4.440164 5.195407 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494621 3.789397 2.786420 2.174101 35 H 5.599556 6.363797 6.133232 5.426539 3.868460 36 H 5.836918 5.198750 2.905173 2.185689 2.663888 37 H 9.643345 7.942173 6.540330 5.656889 6.778131 38 H 11.442994 9.874595 8.158288 7.313911 8.346791 39 H 13.586685 12.140781 10.231470 9.411553 10.332879 40 H 12.352129 11.488833 9.153239 8.404741 8.925312 41 H 9.918557 9.032542 6.728659 5.932208 6.494153 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799038 2.390596 1.381155 0.000000 20 C 2.391151 2.714291 2.362680 1.364202 0.000000 21 C 3.544349 4.673649 4.970582 4.261642 2.985232 22 C 4.483621 5.653716 6.070666 5.472778 4.274638 23 C 6.416445 7.610632 8.205203 7.768409 6.634521 24 C 6.528305 7.614576 7.978371 7.373217 6.280876 25 C 7.830583 8.828310 9.072770 8.406282 7.392636 26 C 8.943319 9.977816 10.316329 9.720126 8.697738 27 C 10.166137 11.138019 11.386070 10.745506 9.780216 28 C 10.405843 11.276597 11.354528 10.619426 9.736351 29 C 9.473198 10.279466 10.242685 9.435712 8.595028 30 C 8.151581 9.014722 9.045518 8.257070 7.347282 31 C 11.763797 12.586762 12.603751 11.848848 11.018751 32 H 4.720257 4.834681 5.028193 4.988397 4.798111 33 H 4.038664 5.142221 6.066015 6.018508 5.068259 34 H 1.079213 2.125609 3.391575 3.876706 3.388796 35 H 3.386307 2.130804 1.085568 2.170821 3.366259 36 H 3.945173 4.854900 4.842412 3.895747 2.682899 37 H 7.271118 8.471707 9.144673 8.778456 7.659457 38 H 8.981279 10.084039 10.560343 10.053465 8.987966 39 H 11.041964 12.038051 12.346559 11.748931 10.772428 40 H 9.891174 10.599986 10.423638 9.551904 8.802985 41 H 7.491941 8.286537 8.203954 7.341506 6.471025 42 H 4.063083 5.009295 5.095981 4.185651 2.941320 43 H 4.396408 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092511 4.155520 3.786252 2.471355 1.398003 31 C 8.774305 7.728005 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820071 9.943145 11.274354 33 H 4.639551 5.305567 6.696608 7.286644 8.735950 34 H 3.873571 4.589525 6.227215 6.568467 7.934428 35 H 6.003413 7.062757 9.145542 8.886972 9.920780 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229679 2.932339 38 H 6.188089 4.829705 2.704387 2.735943 2.159046 39 H 8.135164 6.857935 5.044942 4.639241 3.393734 40 H 6.935336 6.176546 5.900453 4.611591 3.394762 41 H 4.463541 3.767299 4.058037 2.659464 2.141981 42 H 2.687640 3.876341 6.070775 5.886010 7.080074 43 H 2.820030 3.545046 5.263216 5.458879 6.780428 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430872 13.668392 13.857194 12.835647 11.514140 33 H 9.603108 10.953032 11.495498 10.789304 9.417646 34 H 8.932017 10.209865 10.589726 9.770422 8.429320 35 H 11.160065 12.184479 12.100649 10.972631 9.829765 36 H 6.236590 7.305920 7.293706 6.205073 4.908852 37 H 2.875289 4.205555 5.250613 5.290534 4.304280 38 H 1.080262 2.124303 3.375966 3.865498 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277220 9.426262 9.538242 8.525008 7.240126 43 H 7.781561 9.035025 9.399283 8.595100 7.269418 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915096 4.154028 0.000000 34 H 11.974341 5.002404 3.573598 0.000000 35 H 13.306764 5.622297 7.025663 4.250080 0.000000 36 H 8.609536 6.645363 5.405587 4.509026 5.823431 37 H 6.580795 10.678706 7.321899 6.973361 10.069461 38 H 4.567345 12.454014 9.342309 8.840913 11.431941 39 H 2.664983 14.565158 11.678418 11.017619 13.145910 40 H 2.667169 13.156262 11.406344 10.288284 11.096184 41 H 4.583887 10.745872 8.971200 7.883427 8.975178 42 H 10.860878 4.577993 3.827306 4.525936 6.130017 43 H 10.775108 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588172 2.203304 0.000000 39 H 8.303355 4.646650 2.446875 0.000000 40 H 6.528394 6.312003 4.945478 4.291354 0.000000 41 H 4.101781 4.785500 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443710 10.354566 8.865116 43 H 3.375782 6.084252 7.730604 9.851047 9.128649 41 42 43 41 H 0.000000 42 H 6.505537 0.000000 43 H 6.758592 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4603387257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4251374476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1689 219. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000689 -0.000000239 -0.000000476 2 9 -0.000001829 0.000002072 0.000000798 3 9 0.000000467 0.000000033 0.000000202 4 8 -0.000001272 0.000000067 -0.000000497 5 1 -0.000001494 0.000000478 -0.000000232 6 7 -0.000002352 -0.000000177 -0.000001108 7 7 -0.000001133 -0.000000360 -0.000000751 8 7 -0.000001296 -0.000000485 -0.000000873 9 7 0.000000643 -0.000000111 0.000000150 10 7 0.000003627 -0.000000629 0.000001015 11 6 -0.000001788 -0.000000226 -0.000000899 12 6 -0.000001994 -0.000000371 -0.000001143 13 6 -0.000000710 -0.000000638 -0.000000813 14 6 -0.000000608 -0.000000048 -0.000000441 15 6 -0.000000744 0.000000496 0.000000087 16 6 -0.000001355 0.000001025 0.000000191 17 6 -0.000001264 0.000001652 0.000000603 18 6 -0.000000564 0.000001725 0.000001013 19 6 -0.000000247 0.000000501 0.000000588 20 6 -0.000000218 0.000000792 0.000000272 21 6 0.000000012 -0.000000100 -0.000000234 22 6 -0.000000038 -0.000000261 0.000000027 23 6 -0.000000118 -0.000000280 -0.000000196 24 6 0.000000601 -0.000000392 0.000000055 25 6 0.000001239 -0.000000356 0.000000235 26 6 0.000001201 -0.000000485 0.000000161 27 6 0.000001821 -0.000000579 0.000000341 28 6 0.000002479 -0.000000508 0.000000652 29 6 0.000002528 -0.000000368 0.000000721 30 6 0.000001912 -0.000000322 0.000000528 31 6 0.000003088 -0.000000532 0.000000953 32 1 -0.000001870 -0.000000085 -0.000000829 33 1 -0.000002245 -0.000000444 -0.000001246 34 1 -0.000001770 0.000001063 0.000000061 35 1 -0.000000658 0.000001931 0.000001235 36 1 0.000000470 -0.000000036 0.000000099 37 1 -0.000000294 -0.000000326 -0.000000363 38 1 0.000000700 -0.000000505 -0.000000086 39 1 0.000001784 -0.000000620 0.000000286 40 1 0.000003029 -0.000000349 0.000000990 41 1 0.000001933 -0.000000243 0.000000611 42 1 -0.000000198 -0.000000748 -0.000000648 43 1 -0.000000784 -0.000001011 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000047 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 DE= -6.82D-12 DEPred=-2.82D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00324 0.00523 0.00624 0.01027 Eigenvalues --- 0.01192 0.01336 0.01505 0.01613 0.01840 Eigenvalues --- 0.01866 0.01884 0.01944 0.02081 0.02118 Eigenvalues --- 0.02123 0.02176 0.02184 0.02188 0.02203 Eigenvalues --- 0.02225 0.02227 0.02253 0.02257 0.02272 Eigenvalues --- 0.02287 0.02363 0.02478 0.02494 0.02512 Eigenvalues --- 0.02623 0.03681 0.04670 0.05034 0.05381 Eigenvalues --- 0.05542 0.06418 0.06586 0.07211 0.07537 Eigenvalues --- 0.07920 0.08273 0.09199 0.11883 0.12791 Eigenvalues --- 0.14736 0.15733 0.15884 0.15968 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16055 0.16106 Eigenvalues --- 0.16137 0.16957 0.19791 0.21915 0.22043 Eigenvalues --- 0.22818 0.23049 0.23187 0.23656 0.23729 Eigenvalues --- 0.23882 0.24191 0.24501 0.24900 0.25041 Eigenvalues --- 0.25094 0.25457 0.25841 0.26370 0.26803 Eigenvalues --- 0.28067 0.29068 0.32998 0.33882 0.34743 Eigenvalues --- 0.34909 0.35470 0.35499 0.35801 0.35848 Eigenvalues --- 0.35873 0.35899 0.35952 0.36117 0.36216 Eigenvalues --- 0.36366 0.36493 0.36847 0.38487 0.40344 Eigenvalues --- 0.41067 0.41476 0.42245 0.42340 0.42975 Eigenvalues --- 0.44168 0.45298 0.45505 0.46239 0.46567 Eigenvalues --- 0.46945 0.47255 0.47350 0.48338 0.49583 Eigenvalues --- 0.50455 0.52157 0.52524 0.52895 0.53260 Eigenvalues --- 0.54300 0.54884 0.55915 0.56759 0.57273 Eigenvalues --- 0.60714 0.67115 1.28732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.34975580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91627754D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 -0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 -0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 -0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 -0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 -0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 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0.00348 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11609 0.00000 0.00000 -0.00000 -0.00000 -0.11609 D20 1.75465 0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35309 0.00000 0.00000 -0.00000 -0.00000 -0.35309 D22 -2.44539 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 -0.00000 -0.00000 -1.24485 D24 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 -0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 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0.00000 -3.10123 D64 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04702 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11020 0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08292 -0.00000 0.00000 0.00000 0.00000 -3.08292 D80 0.05960 -0.00000 0.00000 0.00000 0.00000 0.05960 D81 0.06967 0.00000 0.00000 0.00000 0.00000 0.06967 D82 -3.07100 0.00000 0.00000 0.00000 0.00000 -3.07100 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.375006D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234571 5.339242 7.762825 2 9 0 -0.205390 7.360582 1.439008 3 9 0 3.014090 10.099903 4.844390 4 8 0 2.772673 5.895584 5.090523 5 1 0 1.828440 5.707024 5.027920 6 7 0 4.863600 6.233807 1.515665 7 7 0 4.814768 8.237688 2.555540 8 7 0 4.708166 7.232061 3.451984 9 7 0 1.910322 7.712384 8.767077 10 7 0 -0.147533 9.180617 15.916531 11 6 0 4.909344 7.586608 1.414650 12 6 0 4.727075 6.049507 2.812879 13 6 0 4.453263 7.510488 4.840393 14 6 0 2.961333 7.288550 5.176005 15 6 0 2.067516 8.055129 4.155633 16 6 0 1.279253 7.344907 3.251181 17 6 0 0.549927 8.053037 2.313620 18 6 0 0.528549 9.445530 2.292499 19 6 0 1.344428 10.141784 3.162648 20 6 0 2.109324 9.440841 4.048457 21 6 0 2.608448 7.816492 6.502836 22 6 0 2.242765 7.100836 7.623242 23 6 0 1.787155 5.499172 9.375398 24 6 0 1.659706 6.842563 9.748999 25 6 0 1.274808 7.322415 11.081728 26 6 0 1.074004 6.440061 12.146238 27 6 0 0.708061 6.913917 13.392101 28 6 0 0.538676 8.287168 13.587775 29 6 0 0.739265 9.178506 12.529528 30 6 0 1.104628 8.694551 11.288357 31 6 0 0.160034 8.780461 14.873288 32 1 0 5.021920 8.105093 0.477122 33 1 0 4.642267 5.110032 3.330440 34 1 0 1.262783 6.266333 3.217909 35 1 0 -0.169701 9.935191 1.620832 36 1 0 2.621441 8.890271 6.623831 37 1 0 1.628337 4.625701 9.985658 38 1 0 1.205838 5.376098 12.013700 39 1 0 0.554385 6.228952 14.212664 40 1 0 0.607518 10.239054 12.685582 41 1 0 1.261401 9.373143 10.463328 42 1 0 4.733542 8.540427 5.025237 43 1 0 5.044002 6.844293 5.465783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073180 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789249 4.444211 4.553772 0.964909 0.000000 6 N 6.836596 5.193280 5.426582 4.155235 4.671790 7 N 6.494168 5.217082 3.456749 4.010204 4.629803 8 N 5.318344 5.311462 3.610153 2.866551 3.619687 9 N 2.597204 7.635483 4.722926 4.190640 4.243757 10 N 9.322741 14.591591 11.551331 11.684241 11.598800 11 C 7.245991 5.119784 4.655293 4.575693 5.106910 12 C 5.587398 5.285418 4.844281 3.005170 3.664121 13 C 4.263509 5.770176 2.962483 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518383 3.609508 2.356159 2.456604 2.516276 16 C 5.028942 2.342730 3.624634 2.777412 2.478118 17 C 6.316371 1.347199 4.082469 4.160095 3.808648 18 C 7.049580 2.369414 3.621915 5.046499 4.811307 19 C 6.709575 3.620491 2.370186 4.877172 4.835350 20 C 5.534919 4.061354 1.373490 3.754301 3.870353 21 C 2.804305 5.811014 2.851132 2.389871 2.689543 22 C 1.767135 6.656252 4.160693 2.854488 2.974908 23 C 1.681116 8.391744 6.572833 4.414583 4.352640 24 C 2.556429 8.532460 6.041507 4.882300 4.858653 25 C 3.983621 9.755741 7.045844 6.338294 6.290039 26 C 4.666158 10.822614 8.394960 7.277708 7.195621 27 C 6.041407 11.996264 9.409126 8.614861 8.524751 28 C 6.745100 12.206750 9.266092 9.105696 9.032815 29 C 6.300584 11.278159 8.067537 8.381594 8.337363 30 C 4.996423 10.025232 6.866277 7.002123 6.974402 31 C 8.167275 13.514047 10.510250 10.528575 10.448008 32 H 8.276515 5.366963 5.204197 5.587889 6.054652 33 H 5.049314 5.669415 5.462766 2.685212 3.339978 34 H 4.739212 2.552920 4.517607 2.433908 1.977103 35 H 8.039113 2.581269 4.533760 6.083974 5.786036 36 H 3.749238 6.100272 2.187189 3.367797 3.648129 37 H 2.411980 9.159004 7.636742 5.185022 5.078234 38 H 4.373738 10.851444 8.774002 7.117247 7.021272 39 H 6.724213 12.846172 10.430674 9.393901 9.287365 40 H 7.133653 11.637519 8.203368 9.013243 8.981633 41 H 4.950973 9.361636 5.930646 6.576047 6.580701 42 H 4.897635 6.216601 2.328344 3.293093 4.058054 43 H 3.928674 6.636082 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529973 14.283893 13.518121 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793507 14.327294 13 C 3.584983 2.424883 1.438810 4.682538 12.109397 14 C 4.257838 3.347076 2.454967 3.765642 11.340364 15 C 4.254965 3.184496 2.854049 4.626835 12.020477 16 C 4.134501 3.712254 3.436641 5.564027 12.876981 17 C 4.749116 4.275685 4.388716 6.604077 13.667372 18 C 5.450807 4.460913 4.869605 6.843483 13.643369 19 C 5.510845 4.004675 4.457011 6.134481 12.876774 20 C 4.928096 3.315992 3.462437 5.029169 12.083555 21 C 5.697585 4.541629 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472284 7.948356 6.828034 2.298594 7.751289 24 C 8.855693 7.977884 7.006940 1.335502 6.838937 25 C 10.274923 9.277118 8.367144 2.431781 5.371340 26 C 11.287721 10.450179 9.456450 3.706340 4.818497 27 C 12.600825 11.663982 10.719514 4.844980 3.498959 28 C 12.986804 11.832059 11.010547 5.044890 2.586936 29 C 12.123802 10.815512 10.096665 4.204394 3.501171 30 C 10.755958 9.499260 8.748320 2.823233 4.819145 31 C 14.388713 13.179077 12.390692 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617612 14.068458 34 H 3.983035 4.116013 3.585817 5.770931 13.104848 35 H 6.248633 5.347908 5.869720 7.767637 14.315616 36 H 6.178789 4.667713 4.143030 2.546883 9.700813 37 H 9.208350 8.854741 7.679020 3.330475 7.686106 38 H 11.150050 10.519974 9.434716 4.061414 5.615877 39 H 13.408323 12.572765 11.578098 5.804614 3.479681 40 H 12.606477 11.150074 10.541188 4.841078 3.482732 41 H 10.143566 8.743499 8.100825 2.460992 5.635564 42 H 4.201726 2.489508 2.046360 4.760000 11.952198 43 H 4.001083 3.234750 2.078108 4.633797 11.900780 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199600 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709130 3.553498 2.556856 1.394205 17 C 4.475513 4.659609 4.681342 3.820021 2.386649 18 C 4.839171 5.425070 5.063549 4.345757 2.787992 19 C 4.721551 5.320843 4.404929 3.848238 2.421364 20 C 4.267930 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515133 3.577481 2.557450 3.600792 23 C 8.802214 7.211980 5.632033 4.713329 5.818717 24 C 8.976364 7.625448 5.687222 4.775501 5.737802 25 C 10.331120 9.050542 7.006583 6.141912 7.009711 26 C 11.453880 10.030406 8.120380 7.270907 8.212507 27 C 12.710729 11.349874 9.354900 8.527710 9.405468 28 C 12.952934 11.774897 9.614776 8.810470 9.558059 29 C 11.977655 10.959313 8.700510 7.910994 8.552681 30 C 10.639243 9.589166 7.361494 6.541027 7.225770 31 C 14.321877 13.182164 10.986521 10.203449 10.910212 32 H 1.077245 3.125400 4.440164 5.195407 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276947 3.494622 3.789398 2.786420 2.174101 35 H 5.599558 6.363798 6.133233 5.426540 3.868460 36 H 5.836918 5.198750 2.905173 2.185690 2.663888 37 H 9.643347 7.942176 6.540333 5.656890 6.778130 38 H 11.442996 9.874599 8.158292 7.313912 8.346790 39 H 13.586687 12.140784 10.231473 9.411554 10.332877 40 H 12.352129 11.488835 9.153241 8.404741 8.925309 41 H 9.918557 9.032543 6.728660 5.932207 6.494151 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364202 0.000000 21 C 3.544349 4.673648 4.970581 4.261641 2.985232 22 C 4.483620 5.653714 6.070663 5.472776 4.274637 23 C 6.416443 7.610629 8.205199 7.768406 6.634520 24 C 6.528302 7.614572 7.978367 7.373214 6.280874 25 C 7.830580 8.828305 9.072765 8.406279 7.392635 26 C 8.943316 9.977811 10.316323 9.720122 8.697736 27 C 10.166134 11.138014 11.386065 10.745502 9.780214 28 C 10.405839 11.276591 11.354522 10.619422 9.736349 29 C 9.473194 10.279461 10.242679 9.435708 8.595025 30 C 8.151578 9.014717 9.045512 8.257066 7.347279 31 C 11.763793 12.586756 12.603745 11.848843 11.018748 32 H 4.720258 4.834682 5.028195 4.988397 4.798110 33 H 4.038664 5.142222 6.066015 6.018507 5.068259 34 H 1.079213 2.125609 3.391574 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854900 4.842411 3.895746 2.682899 37 H 7.271115 8.471704 9.144669 8.778453 7.659456 38 H 8.981277 10.084035 10.560338 10.053462 8.987965 39 H 11.041961 12.038046 12.346553 11.748927 10.772426 40 H 9.891170 10.599980 10.423632 9.551899 8.802982 41 H 7.491937 8.286532 8.203948 7.341501 6.471023 42 H 4.063084 5.009296 5.095982 4.185652 2.941320 43 H 4.396408 5.620845 6.101269 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417221 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203436 4.252034 2.784405 29 C 6.455227 5.536142 4.958237 3.746357 2.414127 30 C 5.092511 4.155520 3.786252 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497488 7.732998 9.820073 9.943146 11.274355 33 H 4.639551 5.305569 6.696611 7.286647 8.735953 34 H 3.873571 4.589523 6.227213 6.568464 7.934425 35 H 6.003412 7.062754 9.145537 8.886966 9.920774 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824086 3.476323 1.077307 2.229678 2.932340 38 H 6.188090 4.829705 2.704387 2.735943 2.159046 39 H 8.135165 6.857936 5.044942 4.639241 3.393734 40 H 6.935335 6.176546 5.900453 4.611591 3.394762 41 H 4.463541 3.767298 4.058037 2.659464 2.141981 42 H 2.687640 3.876342 6.070777 5.886012 7.080076 43 H 2.820031 3.545049 5.263221 5.458882 6.780432 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430874 13.668393 13.857194 12.835647 11.514140 33 H 9.603112 10.953036 11.495502 10.789306 9.417648 34 H 8.932014 10.209862 10.589723 9.770419 8.429317 35 H 11.160058 12.184471 12.100640 10.972622 9.829757 36 H 6.236590 7.305921 7.293706 6.205072 4.908852 37 H 2.875290 4.205555 5.250614 5.290535 4.304280 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277223 9.426265 9.538244 8.525010 7.240128 43 H 7.781566 9.035029 9.399287 8.595104 7.269421 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915099 4.154028 0.000000 34 H 11.974338 5.002405 3.573599 0.000000 35 H 13.306754 5.622299 7.025664 4.250080 0.000000 36 H 8.609536 6.645362 5.405587 4.509025 5.823429 37 H 6.580796 10.678708 7.321903 6.973358 10.069455 38 H 4.567345 12.454016 9.342314 8.840910 11.431935 39 H 2.664983 14.565159 11.678422 11.017616 13.145902 40 H 2.667169 13.156261 11.406346 10.288281 11.096175 41 H 4.583888 10.745872 8.971201 7.883424 8.975171 42 H 10.860880 4.577993 3.827306 4.525937 6.130019 43 H 10.775112 5.145565 2.780060 4.436732 7.177743 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588173 2.203305 0.000000 39 H 8.303356 4.646651 2.446875 0.000000 40 H 6.528393 6.312004 4.945478 4.291354 0.000000 41 H 4.101781 4.785500 4.287552 4.944019 2.473010 42 H 2.671866 7.040820 8.443713 10.354569 8.865117 43 H 3.375782 6.084257 7.730609 9.851052 9.128652 41 42 43 41 H 0.000000 42 H 6.505538 0.000000 43 H 6.758595 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354709 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4603025889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4251013126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1963 732. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000697 -0.000000163 -0.000000442 2 9 -0.000001874 0.000002012 0.000000730 3 9 0.000000465 0.000000011 0.000000230 4 8 -0.000001289 0.000000083 -0.000000509 5 1 -0.000001465 0.000000492 -0.000000235 6 7 -0.000002319 -0.000000182 -0.000001132 7 7 -0.000001146 -0.000000364 -0.000000728 8 7 -0.000001282 -0.000000470 -0.000000892 9 7 0.000000630 -0.000000098 0.000000170 10 7 0.000003623 -0.000000610 0.000001083 11 6 -0.000001786 -0.000000233 -0.000000902 12 6 -0.000002029 -0.000000367 -0.000001111 13 6 -0.000000708 -0.000000644 -0.000000789 14 6 -0.000000662 -0.000000104 -0.000000417 15 6 -0.000000643 0.000000611 0.000000182 16 6 -0.000001341 0.000000938 0.000000194 17 6 -0.000001308 0.000001678 0.000000583 18 6 -0.000000553 0.000001787 0.000001001 19 6 -0.000000134 0.000000462 0.000000722 20 6 -0.000000298 0.000000822 0.000000154 21 6 -0.000000022 -0.000000079 -0.000000103 22 6 0.000000022 -0.000000298 -0.000000127 23 6 -0.000000101 -0.000000286 -0.000000255 24 6 0.000000592 -0.000000381 0.000000061 25 6 0.000001244 -0.000000356 0.000000235 26 6 0.000001200 -0.000000479 0.000000188 27 6 0.000001809 -0.000000429 0.000000382 28 6 0.000002463 -0.000000490 0.000000718 29 6 0.000002495 -0.000000449 0.000000830 30 6 0.000001889 -0.000000298 0.000000562 31 6 0.000003157 -0.000000632 0.000000675 32 1 -0.000001865 -0.000000081 -0.000000832 33 1 -0.000002247 -0.000000444 -0.000001248 34 1 -0.000001770 0.000001043 0.000000069 35 1 -0.000000686 0.000001928 0.000001187 36 1 0.000000463 -0.000000088 0.000000091 37 1 -0.000000288 -0.000000334 -0.000000344 38 1 0.000000709 -0.000000519 -0.000000098 39 1 0.000001799 -0.000000615 0.000000260 40 1 0.000003032 -0.000000378 0.000000971 41 1 0.000001929 -0.000000244 0.000000600 42 1 -0.000000210 -0.000000756 -0.000000657 43 1 -0.000000796 -0.000000996 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000047 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 Trust test= 0.00D+00 RLast= 6.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00366 0.00526 0.00623 0.01011 Eigenvalues --- 0.01190 0.01334 0.01504 0.01617 0.01840 Eigenvalues --- 0.01868 0.01881 0.01949 0.02080 0.02118 Eigenvalues --- 0.02123 0.02171 0.02183 0.02188 0.02204 Eigenvalues --- 0.02225 0.02227 0.02253 0.02257 0.02272 Eigenvalues --- 0.02286 0.02367 0.02478 0.02493 0.02512 Eigenvalues --- 0.02623 0.03676 0.04652 0.05041 0.05375 Eigenvalues --- 0.05545 0.06412 0.06546 0.07204 0.07582 Eigenvalues --- 0.07908 0.08273 0.09190 0.11884 0.12790 Eigenvalues --- 0.14741 0.15736 0.15873 0.15967 0.15988 Eigenvalues --- 0.16004 0.16007 0.16015 0.16053 0.16109 Eigenvalues --- 0.16125 0.16965 0.19809 0.21916 0.22044 Eigenvalues --- 0.22792 0.23045 0.23184 0.23658 0.23736 Eigenvalues --- 0.23875 0.24175 0.24489 0.24894 0.25049 Eigenvalues --- 0.25090 0.25454 0.25841 0.26381 0.26811 Eigenvalues --- 0.28051 0.29058 0.32926 0.33724 0.34735 Eigenvalues --- 0.34915 0.35465 0.35496 0.35797 0.35846 Eigenvalues --- 0.35874 0.35903 0.35951 0.36131 0.36215 Eigenvalues --- 0.36366 0.36482 0.36845 0.38615 0.40361 Eigenvalues --- 0.41132 0.41474 0.42166 0.42326 0.42977 Eigenvalues --- 0.44054 0.45302 0.45522 0.46248 0.46571 Eigenvalues --- 0.46974 0.47253 0.47369 0.48307 0.49576 Eigenvalues --- 0.50456 0.52175 0.52518 0.52853 0.53366 Eigenvalues --- 0.54391 0.54895 0.55807 0.56693 0.57251 Eigenvalues --- 0.60686 0.66933 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.01358611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79151424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 -0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 -0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 -0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06538 A30 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 -0.00000 0.00000 0.00000 0.00000 2.04131 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 -0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23108 A52 1.99504 0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08217 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00001 -0.00001 -0.77128 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 -0.00000 -0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 -0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08186 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94139 D33 -2.99287 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86315 D36 -0.88918 -0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24054 D39 -0.06796 -0.00000 0.00000 -0.00000 -0.00000 -0.06797 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12080 D41 1.95860 -0.00000 0.00000 -0.00001 -0.00001 1.95859 D42 -1.09424 0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 -0.00001 -0.00001 -2.20632 D44 1.02404 -0.00000 0.00000 -0.00000 -0.00000 1.02404 D45 0.09738 0.00000 0.00000 0.00001 0.00001 0.09739 D46 -3.02965 0.00000 0.00000 0.00001 0.00001 -3.02965 D47 -1.95867 0.00000 0.00000 0.00001 0.00001 -1.95866 D48 1.19748 0.00000 0.00000 0.00001 0.00001 1.19749 D49 2.23054 0.00000 0.00000 0.00001 0.00001 2.23055 D50 -0.89650 0.00000 0.00000 0.00001 0.00001 -0.89649 D51 -3.08458 0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D53 -0.02890 0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 -0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04532 -0.00000 0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D57 -3.00886 -0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 -0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04701 D71 0.09019 0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00001 -0.00001 -3.11021 D73 -3.06575 0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D77 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08292 0.00000 0.00000 0.00004 0.00004 -3.08288 D80 0.05960 0.00000 0.00000 0.00004 0.00004 0.05963 D81 0.06967 0.00000 0.00000 0.00004 0.00004 0.06971 D82 -3.07100 0.00000 0.00000 0.00004 0.00004 -3.07096 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.109053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234552 5.339243 7.762822 2 9 0 -0.205365 7.360600 1.438972 3 9 0 3.014084 10.099906 4.844395 4 8 0 2.772648 5.895587 5.090520 5 1 0 1.828415 5.707032 5.027914 6 7 0 4.863603 6.233795 1.515678 7 7 0 4.814776 8.237677 2.555551 8 7 0 4.708161 7.232051 3.451995 9 7 0 1.910307 7.712385 8.767078 10 7 0 -0.147505 9.180611 15.916545 11 6 0 4.909357 7.586596 1.414662 12 6 0 4.727067 6.049497 2.812891 13 6 0 4.453249 7.510482 4.840401 14 6 0 2.961315 7.288552 5.176004 15 6 0 2.067511 8.055136 4.155624 16 6 0 1.279257 7.344918 3.251162 17 6 0 0.549944 8.053051 2.313593 18 6 0 0.528573 9.445544 2.292472 19 6 0 1.344444 10.141793 3.162632 20 6 0 2.109326 9.440847 4.048450 21 6 0 2.608427 7.816494 6.502834 22 6 0 2.242746 7.100838 7.623241 23 6 0 1.787144 5.499172 9.375398 24 6 0 1.659697 6.842563 9.749000 25 6 0 1.274806 7.322414 11.081731 26 6 0 1.074052 6.440063 12.146252 27 6 0 0.708116 6.913917 13.392119 28 6 0 0.538689 8.287164 13.587784 29 6 0 0.739227 9.178500 12.529526 30 6 0 1.104584 8.694546 11.288351 31 6 0 0.160055 8.780456 14.873299 32 1 0 5.021944 8.105080 0.477135 33 1 0 4.642248 5.110023 3.330452 34 1 0 1.262783 6.266344 3.217890 35 1 0 -0.169665 9.935209 1.620796 36 1 0 2.621420 8.890273 6.623830 37 1 0 1.628326 4.625702 9.985658 38 1 0 1.205923 5.376103 12.013722 39 1 0 0.554480 6.228955 14.212691 40 1 0 0.607448 10.239044 12.685572 41 1 0 1.261319 9.373136 10.463314 42 1 0 4.733532 8.540420 5.025246 43 1 0 5.043980 6.844285 5.465797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073200 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789254 4.444216 4.553771 0.964909 0.000000 6 N 6.836588 5.193266 5.426591 4.155234 4.671793 7 N 6.494163 5.217072 3.456760 4.010205 4.629806 8 N 5.318336 5.311452 3.610161 2.866550 3.619688 9 N 2.597204 7.635506 4.722924 4.190640 4.243759 10 N 9.322741 14.591638 11.551331 11.684241 11.598805 11 C 7.245986 5.119771 4.655304 4.575693 5.106913 12 C 5.587389 5.285407 4.844288 3.005168 3.664123 13 C 4.263500 5.770171 2.962486 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518391 3.609508 2.356160 2.456604 2.516278 16 C 5.028956 2.342730 3.624634 2.777412 2.478123 17 C 6.316388 1.347199 4.082470 4.160095 3.808653 18 C 7.049596 2.369414 3.621915 5.046498 4.811311 19 C 6.709585 3.620490 2.370187 4.877171 4.835351 20 C 5.534925 4.061355 1.373490 3.754301 3.870354 21 C 2.804305 5.811021 2.851131 2.389871 2.689542 22 C 1.767135 6.656269 4.160691 2.854488 2.974909 23 C 1.681116 8.391774 6.572832 4.414583 4.352645 24 C 2.556429 8.532490 6.041505 4.882300 4.858657 25 C 3.983621 9.755777 7.045843 6.338294 6.290043 26 C 4.666158 10.822669 8.394956 7.277709 7.195633 27 C 6.041406 11.996320 9.409123 8.614861 8.524762 28 C 6.745099 12.206792 9.266092 9.105696 9.032820 29 C 6.300583 11.278182 8.067539 8.381594 8.337361 30 C 4.996423 10.025251 6.866279 7.002122 6.974399 31 C 8.167275 13.514092 10.510250 10.528575 10.448013 32 H 8.276511 5.366949 5.204209 5.587889 6.054655 33 H 5.049301 5.669405 5.462771 2.685210 3.339978 34 H 4.739226 2.552921 4.517607 2.433906 1.977109 35 H 8.039133 2.581269 4.533760 6.083974 5.786041 36 H 3.749238 6.100276 2.187186 3.367796 3.648127 37 H 2.411981 9.159036 7.636741 5.185022 5.078241 38 H 4.373738 10.851511 8.773996 7.117247 7.021290 39 H 6.724212 12.846240 10.430670 9.393902 9.287380 40 H 7.133652 11.637531 8.203372 9.013242 8.981627 41 H 4.950973 9.361636 5.930651 6.576045 6.580690 42 H 4.897628 6.216594 2.328347 3.293093 4.058054 43 H 3.928659 6.636078 3.886603 2.489941 3.438742 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968123 6.877131 6.025679 0.000000 10 N 15.529967 14.283890 13.518113 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440768 12 C 1.317333 2.205005 1.344339 6.793502 14.327284 13 C 3.584983 2.424883 1.438810 4.682532 12.109385 14 C 4.257839 3.347078 2.454968 3.765643 11.340365 15 C 4.254965 3.184497 2.854049 4.626845 12.020492 16 C 4.134494 3.712249 3.436634 5.564043 12.877008 17 C 4.749107 4.275678 4.388709 6.604097 13.667411 18 C 5.450801 4.460907 4.869600 6.843504 13.643410 19 C 5.510843 4.004674 4.457008 6.134496 12.876804 20 C 4.928099 3.315996 3.462439 5.029178 12.083570 21 C 5.697585 4.541631 3.749410 2.371710 9.903228 22 C 6.702460 5.795621 4.847141 1.338980 8.877930 23 C 8.472276 7.948350 6.828024 2.298594 7.751288 24 C 8.855687 7.977880 7.006932 1.335502 6.838937 25 C 10.274917 9.277114 8.367136 2.431781 5.371339 26 C 11.287708 10.450167 9.456432 3.706339 4.818496 27 C 12.600813 11.663970 10.719498 4.844979 3.498959 28 C 12.986798 11.832055 11.010539 5.044890 2.586936 29 C 12.123803 10.815517 10.096665 4.204395 3.501171 30 C 10.755959 9.499266 8.748322 2.823234 4.819145 31 C 14.388707 13.179073 12.390683 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317332 33 H 2.145988 3.226834 2.126528 6.617604 14.068445 34 H 3.983025 4.116006 3.585809 5.770945 13.104873 35 H 6.248624 5.347900 5.869714 7.767662 14.315668 36 H 6.178792 4.667717 4.143033 2.546883 9.700814 37 H 9.208341 8.854734 7.679010 3.330475 7.686103 38 H 11.150030 10.519953 9.434690 4.061412 5.615877 39 H 13.408307 12.572748 11.578076 5.804613 3.479680 40 H 12.606483 11.150085 10.541195 4.841079 3.482731 41 H 10.143574 8.743514 8.100836 2.460995 5.635563 42 H 4.201726 2.489507 2.046360 4.759994 11.952186 43 H 4.001084 3.234750 2.078109 4.633784 11.900759 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199600 1.545234 0.000000 15 C 3.975990 3.591484 2.541124 1.558111 0.000000 16 C 4.075386 3.709123 3.553494 2.556856 1.394205 17 C 4.475504 4.659601 4.681338 3.820021 2.386649 18 C 4.839164 5.425064 5.063545 4.345757 2.787993 19 C 4.721551 5.320841 4.404927 3.848237 2.421363 20 C 4.267934 4.458747 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420523 22 C 6.774454 5.515128 3.577475 2.557450 3.600799 23 C 8.802208 7.211970 5.632022 4.713329 5.818728 24 C 8.976361 7.625439 5.687212 4.775501 5.737813 25 C 10.331117 9.050533 7.006573 6.141912 7.009723 26 C 11.453870 10.030389 8.120359 7.270905 8.212525 27 C 12.710720 11.349857 9.354880 8.527708 9.405486 28 C 12.952931 11.774888 9.614765 8.810470 9.558073 29 C 11.977659 10.959312 8.700510 7.910996 8.552690 30 C 10.639247 9.589165 7.361496 6.541029 7.225778 31 C 14.321874 13.182154 10.986510 10.203450 10.910226 32 H 1.077245 3.125400 4.440163 5.195409 4.718310 33 H 3.142453 1.075953 2.842159 3.313244 3.997983 34 H 4.276938 3.494611 3.789392 2.786419 2.174100 35 H 5.599548 6.363790 6.133229 5.426540 3.868461 36 H 5.836922 5.198751 2.905175 2.185690 2.663889 37 H 9.643341 7.942165 6.540322 5.656890 6.778141 38 H 11.442979 9.874574 8.158261 7.313908 8.346811 39 H 13.586673 12.140763 10.231447 9.411552 10.332898 40 H 12.352138 11.488838 9.153248 8.404744 8.925315 41 H 9.918569 9.032550 6.728673 5.932211 6.494152 42 H 3.738583 3.331554 1.083281 2.175006 2.845946 43 H 4.120782 2.787478 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799035 2.390594 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544354 4.673655 4.970588 4.261645 2.985235 22 C 4.483632 5.653729 6.070678 5.472787 4.274643 23 C 6.416462 7.610654 8.205224 7.768422 6.634529 24 C 6.528322 7.614598 7.978393 7.373232 6.280885 25 C 7.830602 8.828335 9.072796 8.406300 7.392647 26 C 8.943349 9.977856 10.316368 9.720152 8.697753 27 C 10.166168 11.138060 11.386112 10.745534 9.780231 28 C 10.405864 11.276627 11.354559 10.619448 9.736363 29 C 9.473208 10.279481 10.242702 9.435726 8.595036 30 C 8.151589 9.014734 9.045531 8.257080 7.347288 31 C 11.763820 12.586793 12.603784 11.848871 11.018763 32 H 4.720252 4.834673 5.028188 4.988397 4.798115 33 H 4.038658 5.142214 6.066010 6.018504 5.068259 34 H 1.079213 2.125609 3.391575 3.876704 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945176 4.854904 4.842416 3.895750 2.682900 37 H 7.271136 8.471730 9.144695 8.778470 7.659466 38 H 8.981317 10.084089 10.560391 10.053496 8.987983 39 H 11.042000 12.038101 12.346608 11.748964 10.772446 40 H 9.891177 10.599992 10.423646 9.551912 8.802990 41 H 7.491937 8.286533 8.203952 7.341506 6.471026 42 H 4.063079 5.009290 5.095977 4.185648 2.941319 43 H 4.396406 5.620842 6.101266 5.464861 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315612 5.203435 4.252034 2.784405 29 C 6.455229 5.536143 4.958236 3.746357 2.414127 30 C 5.092514 4.155521 3.786251 2.471355 1.398003 31 C 8.774306 7.728005 6.606146 5.680035 4.212428 32 H 6.497491 7.732999 9.820069 9.943144 11.274354 33 H 4.639549 5.305562 6.696598 7.286635 8.735941 34 H 3.873575 4.589534 6.227232 6.568483 7.934446 35 H 6.003419 7.062771 9.145566 8.886997 9.920811 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932338 38 H 6.188086 4.829703 2.704388 2.735943 2.159046 39 H 8.135162 6.857935 5.044942 4.639241 3.393734 40 H 6.935339 6.176547 5.900452 4.611591 3.394762 41 H 4.463545 3.767300 4.058035 2.659464 2.141981 42 H 2.687639 3.876337 6.070767 5.886003 7.080066 43 H 2.820028 3.545038 5.263201 5.458864 6.780413 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423503 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430866 13.668386 13.857194 12.835653 11.514146 33 H 9.603091 10.953016 11.495489 10.789301 9.417644 34 H 8.932047 10.209895 10.589746 9.770431 8.429326 35 H 11.160113 12.184529 12.100687 10.972651 9.829780 36 H 6.236588 7.305919 7.293707 6.205076 4.908855 37 H 2.875290 4.205554 5.250611 5.290531 4.304277 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277199 9.426243 9.538233 8.525012 7.240132 43 H 7.781530 9.034996 9.399267 8.595098 7.269418 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915086 4.154028 0.000000 34 H 11.974362 5.002397 3.573588 0.000000 35 H 13.306804 5.622290 7.025657 4.250081 0.000000 36 H 8.609537 6.645367 5.405587 4.509027 5.823435 37 H 6.580793 10.678704 7.321889 6.973379 10.069487 38 H 4.567345 12.454002 9.342285 8.840951 11.431999 39 H 2.664983 14.565149 11.678397 11.017656 13.145970 40 H 2.667169 13.156273 11.406346 10.288286 11.096193 41 H 4.583887 10.745884 8.971205 7.883421 8.975175 42 H 10.860869 4.577992 3.827307 4.525931 6.130012 43 H 10.775091 5.145564 2.780062 4.436728 7.177739 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588168 2.203308 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528398 6.312000 4.945478 4.291354 0.000000 41 H 4.101788 4.785496 4.287552 4.944019 2.473010 42 H 2.671869 7.040810 8.443679 10.354539 8.865128 43 H 3.375782 6.084237 7.730560 9.851010 9.128656 41 42 43 41 H 0.000000 42 H 6.505556 0.000000 43 H 6.758608 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354719 0.0584635 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4599171877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4247159089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3100 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2266 1500. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000716 -0.000000162 -0.000000422 2 9 -0.000001895 0.000002002 0.000000711 3 9 0.000000494 0.000000052 0.000000224 4 8 -0.000001372 0.000000120 -0.000000482 5 1 -0.000001396 0.000000471 -0.000000233 6 7 -0.000002355 -0.000000168 -0.000001145 7 7 -0.000001141 -0.000000390 -0.000000744 8 7 -0.000001286 -0.000000497 -0.000000916 9 7 0.000000662 -0.000000283 0.000000058 10 7 0.000003632 -0.000000628 0.000001004 11 6 -0.000001782 -0.000000197 -0.000000936 12 6 -0.000001988 -0.000000374 -0.000001031 13 6 -0.000000740 -0.000000612 -0.000000711 14 6 -0.000000711 -0.000000040 -0.000000362 15 6 -0.000000703 0.000000454 0.000000134 16 6 -0.000001256 0.000001159 0.000000256 17 6 -0.000001231 0.000001448 0.000000696 18 6 -0.000000785 0.000001381 0.000000783 19 6 -0.000000082 0.000001397 0.000000738 20 6 -0.000000145 0.000000273 0.000000368 21 6 -0.000000040 -0.000000102 -0.000000058 22 6 0.000000030 -0.000000137 -0.000000108 23 6 -0.000000079 -0.000000282 -0.000000258 24 6 0.000000619 -0.000000242 -0.000000002 25 6 0.000001233 -0.000000363 0.000000251 26 6 0.000001217 -0.000000467 0.000000103 27 6 0.000001826 -0.000000638 0.000000330 28 6 0.000002500 -0.000000519 0.000000593 29 6 0.000002545 -0.000000332 0.000000677 30 6 0.000001926 -0.000000368 0.000000511 31 6 0.000003044 -0.000000498 0.000001062 32 1 -0.000001873 -0.000000077 -0.000000844 33 1 -0.000002244 -0.000000421 -0.000001259 34 1 -0.000001787 0.000001078 0.000000052 35 1 -0.000000735 0.000001990 0.000001171 36 1 0.000000468 -0.000000204 0.000000083 37 1 -0.000000293 -0.000000317 -0.000000378 38 1 0.000000679 -0.000000493 -0.000000082 39 1 0.000001776 -0.000000623 0.000000294 40 1 0.000003028 -0.000000354 0.000000994 41 1 0.000001931 -0.000000254 0.000000632 42 1 -0.000000183 -0.000000792 -0.000000672 43 1 -0.000000788 -0.000000991 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000039 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 DE= 3.23D-11 DEPred=-6.11D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00324 0.00522 0.00625 0.01029 Eigenvalues --- 0.01191 0.01337 0.01503 0.01613 0.01840 Eigenvalues --- 0.01865 0.01883 0.01945 0.02081 0.02118 Eigenvalues --- 0.02124 0.02175 0.02183 0.02188 0.02202 Eigenvalues --- 0.02225 0.02227 0.02253 0.02257 0.02270 Eigenvalues --- 0.02286 0.02364 0.02478 0.02494 0.02513 Eigenvalues --- 0.02625 0.03679 0.04672 0.05066 0.05381 Eigenvalues --- 0.05544 0.06420 0.06557 0.07214 0.07591 Eigenvalues --- 0.07922 0.08273 0.09199 0.11883 0.12793 Eigenvalues --- 0.14783 0.15735 0.15892 0.15969 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16052 0.16105 Eigenvalues --- 0.16137 0.16982 0.19823 0.21954 0.22062 Eigenvalues --- 0.22791 0.23040 0.23188 0.23656 0.23755 Eigenvalues --- 0.23893 0.24191 0.24520 0.24893 0.25045 Eigenvalues --- 0.25087 0.25464 0.25841 0.26375 0.26824 Eigenvalues --- 0.28068 0.29085 0.33003 0.33863 0.34767 Eigenvalues --- 0.34912 0.35449 0.35493 0.35801 0.35847 Eigenvalues --- 0.35873 0.35898 0.35953 0.36135 0.36221 Eigenvalues --- 0.36366 0.36490 0.36860 0.38553 0.40371 Eigenvalues --- 0.41086 0.41436 0.42296 0.42377 0.42976 Eigenvalues --- 0.44125 0.45314 0.45628 0.46256 0.46596 Eigenvalues --- 0.46969 0.47254 0.47372 0.48314 0.49605 Eigenvalues --- 0.50397 0.52163 0.52525 0.52880 0.53337 Eigenvalues --- 0.54335 0.54869 0.55737 0.56737 0.57275 Eigenvalues --- 0.60714 0.67218 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.63190804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.95350289D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 -0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 -0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 -0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 -0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85095 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 -0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 -0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 -0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08217 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13583 D5 -2.85000 0.00000 0.00000 0.00001 0.00001 -2.85000 D6 -0.77128 0.00000 0.00000 0.00001 0.00001 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11608 -0.00000 0.00000 -0.00000 -0.00000 -0.11609 D20 1.75465 -0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35308 -0.00000 0.00000 -0.00000 -0.00000 -0.35309 D22 -2.44539 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24485 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 -0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94139 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 -0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86315 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98867 -0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24054 0.00000 0.00000 0.00001 0.00001 1.24055 D39 -0.06797 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12080 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 D42 -1.09424 -0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20632 0.00000 0.00000 0.00001 0.00001 -2.20631 D44 1.02404 0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09739 -0.00000 0.00000 -0.00001 -0.00001 0.09738 D46 -3.02965 0.00000 0.00000 -0.00001 -0.00001 -3.02965 D47 -1.95866 -0.00000 0.00000 -0.00001 -0.00001 -1.95867 D48 1.19749 -0.00000 0.00000 -0.00001 -0.00001 1.19748 D49 2.23055 -0.00000 0.00000 -0.00001 -0.00001 2.23053 D50 -0.89649 -0.00000 0.00000 -0.00001 -0.00001 -0.89650 D51 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08458 D52 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 -0.00000 0.00000 -0.00000 -0.00000 -0.02890 D54 3.04783 0.00000 0.00000 -0.00000 -0.00000 3.04783 D55 0.04531 0.00000 0.00000 0.00000 0.00000 0.04532 D56 3.13694 0.00000 0.00000 0.00000 0.00000 3.13695 D57 -3.00886 0.00000 0.00000 0.00000 0.00000 -3.00886 D58 0.08277 0.00000 0.00000 0.00000 0.00000 0.08277 D59 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99603 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00001 0.00001 0.09019 D72 -3.11021 0.00000 0.00000 0.00001 0.00001 -3.11020 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08288 -0.00000 0.00000 -0.00004 -0.00004 -3.08292 D80 0.05963 -0.00000 0.00000 -0.00004 -0.00004 0.05960 D81 0.06971 -0.00000 0.00000 -0.00004 -0.00004 0.06966 D82 -3.07096 -0.00000 0.00000 -0.00004 -0.00004 -3.07100 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.596415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234574 5.339242 7.762825 2 9 0 -0.205395 7.360580 1.439016 3 9 0 3.014094 10.099902 4.844390 4 8 0 2.772678 5.895584 5.090524 5 1 0 1.828445 5.707023 5.027920 6 7 0 4.863597 6.233808 1.515662 7 7 0 4.814765 8.237689 2.555537 8 7 0 4.708167 7.232061 3.451981 9 7 0 1.910325 7.712384 8.767078 10 7 0 -0.147540 9.180619 15.916527 11 6 0 4.909339 7.586609 1.414647 12 6 0 4.727076 6.049508 2.812876 13 6 0 4.453266 7.510488 4.840390 14 6 0 2.961337 7.288550 5.176005 15 6 0 2.067518 8.055129 4.155635 16 6 0 1.279253 7.344906 3.251186 17 6 0 0.549925 8.053036 2.313626 18 6 0 0.528546 9.445529 2.292505 19 6 0 1.344426 10.141783 3.162652 20 6 0 2.109325 9.440840 4.048459 21 6 0 2.608453 7.816492 6.502836 22 6 0 2.242770 7.100836 7.623243 23 6 0 1.787157 5.499171 9.375398 24 6 0 1.659708 6.842563 9.748998 25 6 0 1.274808 7.322415 11.081727 26 6 0 1.073998 6.440061 12.146235 27 6 0 0.708053 6.913917 13.392099 28 6 0 0.538673 8.287169 13.587773 29 6 0 0.739267 9.178507 12.529527 30 6 0 1.104632 8.694551 11.288356 31 6 0 0.160028 8.780462 14.873285 32 1 0 5.021912 8.105094 0.477119 33 1 0 4.642271 5.110033 3.330438 34 1 0 1.262783 6.266332 3.217913 35 1 0 -0.169706 9.935190 1.620840 36 1 0 2.621447 8.890271 6.623832 37 1 0 1.628337 4.625701 9.985657 38 1 0 1.205829 5.376097 12.013697 39 1 0 0.554373 6.228952 14.212660 40 1 0 0.607524 10.239055 12.685582 41 1 0 1.261409 9.373143 10.463329 42 1 0 4.733546 8.540427 5.025234 43 1 0 5.044006 6.844293 5.465779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073175 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218430 0.000000 5 H 2.789248 4.444208 4.553772 0.964909 0.000000 6 N 6.836596 5.193281 5.426580 4.155234 4.671788 7 N 6.494168 5.217082 3.456747 4.010204 4.629801 8 N 5.318345 5.311463 3.610152 2.866551 3.619686 9 N 2.597203 7.635478 4.722926 4.190640 4.243757 10 N 9.322742 14.591580 11.551331 11.684240 11.598799 11 C 7.245991 5.119784 4.655291 4.575692 5.106907 12 C 5.587400 5.285420 4.844280 3.005170 3.664120 13 C 4.263511 5.770177 2.962482 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518381 3.609508 2.356159 2.456604 2.516275 16 C 5.028938 2.342730 3.624634 2.777412 2.478116 17 C 6.316366 1.347199 4.082469 4.160095 3.808646 18 C 7.049576 2.369414 3.621915 5.046498 4.811306 19 C 6.709572 3.620491 2.370187 4.877171 4.835349 20 C 5.534917 4.061354 1.373490 3.754301 3.870352 21 C 2.804304 5.811013 2.851132 2.389871 2.689544 22 C 1.767135 6.656248 4.160693 2.854488 2.974908 23 C 1.681116 8.391737 6.572833 4.414582 4.352639 24 C 2.556429 8.532453 6.041507 4.882300 4.858652 25 C 3.983621 9.755733 7.045845 6.338294 6.290038 26 C 4.666158 10.822603 8.394960 7.277708 7.195620 27 C 6.041407 11.996252 9.409126 8.614860 8.524749 28 C 6.745100 12.206739 9.266092 9.105696 9.032815 29 C 6.300584 11.278150 8.067537 8.381594 8.337363 30 C 4.996423 10.025225 6.866277 7.002123 6.974402 31 C 8.167275 13.514036 10.510250 10.528574 10.448007 32 H 8.276515 5.366962 5.204195 5.587888 6.054648 33 H 5.049316 5.669418 5.462766 2.685213 3.339979 34 H 4.739208 2.552920 4.517607 2.433908 1.977101 35 H 8.039109 2.581268 4.533760 6.083974 5.786035 36 H 3.749238 6.100271 2.187189 3.367797 3.648130 37 H 2.411980 9.158996 7.636742 5.185021 5.078233 38 H 4.373739 10.851433 8.774003 7.117247 7.021270 39 H 6.724213 12.846159 10.430674 9.393901 9.287363 40 H 7.133653 11.637512 8.203367 9.013242 8.981633 41 H 4.950973 9.361631 5.930646 6.576046 6.580701 42 H 4.897637 6.216601 2.328343 3.293093 4.058053 43 H 3.928677 6.636082 3.886600 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025685 0.000000 10 N 15.529974 14.283895 13.518124 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440772 12 C 1.317334 2.205005 1.344339 6.793508 14.327296 13 C 3.584983 2.424883 1.438810 4.682540 12.109400 14 C 4.257838 3.347075 2.454967 3.765642 11.340364 15 C 4.254965 3.184495 2.854050 4.626833 12.020474 16 C 4.134501 3.712254 3.436641 5.564023 12.876974 17 C 4.749116 4.275685 4.388717 6.604072 13.667363 18 C 5.450808 4.460912 4.869606 6.843478 13.643359 19 C 5.510845 4.004674 4.457011 6.134477 12.876768 20 C 4.928096 3.315990 3.462437 5.029167 12.083551 21 C 5.697584 4.541629 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847146 1.338980 8.877930 23 C 8.472285 7.948358 6.828036 2.298594 7.751289 24 C 8.855694 7.977885 7.006942 1.335502 6.838937 25 C 10.274924 9.277119 8.367146 2.431781 5.371340 26 C 11.287723 10.450182 9.456453 3.706340 4.818497 27 C 12.600827 11.663984 10.719518 4.844980 3.498959 28 C 12.986805 11.832060 11.010550 5.044890 2.586936 29 C 12.123802 10.815512 10.096666 4.204393 3.501171 30 C 10.755958 9.499260 8.748321 2.823232 4.819146 31 C 14.388714 13.179078 12.390694 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617613 14.068461 34 H 3.983036 4.116013 3.585818 5.770927 13.104842 35 H 6.248634 5.347908 5.869721 7.767632 14.315605 36 H 6.178789 4.667712 4.143030 2.546883 9.700813 37 H 9.208351 8.854742 7.679022 3.330475 7.686107 38 H 11.150052 10.519977 9.434720 4.061415 5.615877 39 H 13.408325 12.572767 11.578102 5.804614 3.479681 40 H 12.606477 11.150074 10.541189 4.841078 3.482732 41 H 10.143565 8.743498 8.100825 2.460992 5.635564 42 H 4.201726 2.489508 2.046360 4.760002 11.952201 43 H 4.001083 3.234751 2.078108 4.633801 11.900786 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246336 3.199600 1.545234 0.000000 15 C 3.975988 3.591486 2.541126 1.558111 0.000000 16 C 4.075392 3.709131 3.553498 2.556856 1.394205 17 C 4.475513 4.659610 4.681343 3.820021 2.386648 18 C 4.839170 5.425071 5.063549 4.345757 2.787992 19 C 4.721551 5.320844 4.404930 3.848238 2.421364 20 C 4.267929 4.458746 3.138068 2.574808 1.390478 21 C 5.588971 4.607234 2.502139 1.470963 2.420519 22 C 6.774455 5.515134 3.577482 2.557450 3.600790 23 C 8.802214 7.211982 5.632036 4.713329 5.818715 24 C 8.976365 7.625449 5.687225 4.775501 5.737799 25 C 10.331121 9.050544 7.006586 6.141912 7.009708 26 C 11.453882 10.030409 8.120384 7.270907 8.212503 27 C 12.710731 11.349877 9.354904 8.527710 9.405464 28 C 12.952934 11.774899 9.614779 8.810470 9.558056 29 C 11.977655 10.959314 8.700512 7.910994 8.552678 30 C 10.639242 9.589167 7.361496 6.541027 7.225767 31 C 14.321878 13.182166 10.986524 10.203449 10.910208 32 H 1.077245 3.125400 4.440163 5.195406 4.718307 33 H 3.142453 1.075953 2.842158 3.313245 3.997986 34 H 4.276947 3.494624 3.789398 2.786420 2.174101 35 H 5.599558 6.363800 6.133233 5.426539 3.868460 36 H 5.836917 5.198749 2.905172 2.185690 2.663887 37 H 9.643348 7.942178 6.540336 5.656890 6.778127 38 H 11.442998 9.874602 8.158296 7.313912 8.346787 39 H 13.586689 12.140788 10.231478 9.411554 10.332873 40 H 12.352128 11.488835 9.153242 8.404740 8.925306 41 H 9.918556 9.032543 6.728660 5.932207 6.494149 42 H 3.738585 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787476 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544347 4.673647 4.970580 4.261640 2.985231 22 C 4.483617 5.653710 6.070660 5.472774 4.274635 23 C 6.416438 7.610623 8.205194 7.768402 6.634517 24 C 6.528297 7.614566 7.978362 7.373210 6.280872 25 C 7.830575 8.828298 9.072758 8.406274 7.392632 26 C 8.943310 9.977802 10.316315 9.720116 8.697733 27 C 10.166127 11.138005 11.386056 10.745496 9.780210 28 C 10.405833 11.276583 11.354514 10.619416 9.736345 29 C 9.473189 10.279454 10.242672 9.435702 8.595022 30 C 8.151573 9.014711 9.045506 8.257061 7.347276 31 C 11.763787 12.586747 12.603736 11.848837 11.018744 32 H 4.720257 4.834681 5.028193 4.988395 4.798109 33 H 4.038667 5.142224 6.066017 6.018508 5.068260 34 H 1.079213 2.125608 3.391574 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854899 4.842411 3.895746 2.682898 37 H 7.271110 8.471697 9.144663 8.778449 7.659454 38 H 8.981270 10.084026 10.560329 10.053456 8.987962 39 H 11.041953 12.038036 12.346543 11.748920 10.772423 40 H 9.891165 10.599974 10.423625 9.551894 8.802979 41 H 7.491934 8.286528 8.203944 7.341498 6.471020 42 H 4.063085 5.009297 5.095983 4.185652 2.941321 43 H 4.396408 5.620845 6.101269 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417221 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766022 2.413690 28 C 7.396070 6.315611 5.203436 4.252034 2.784405 29 C 6.455226 5.536142 4.958237 3.746357 2.414127 30 C 5.092511 4.155519 3.786252 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497487 7.732998 9.820073 9.943146 11.274355 33 H 4.639552 5.305570 6.696614 7.286649 8.735955 34 H 3.873570 4.589521 6.227208 6.568460 7.934420 35 H 6.003410 7.062750 9.145531 8.886959 9.920765 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824086 3.476323 1.077307 2.229679 2.932340 38 H 6.188090 4.829706 2.704388 2.735944 2.159046 39 H 8.135165 6.857936 5.044942 4.639241 3.393734 40 H 6.935335 6.176546 5.900453 4.611591 3.394762 41 H 4.463540 3.767298 4.058037 2.659464 2.141981 42 H 2.687640 3.876343 6.070780 5.886015 7.080079 43 H 2.820031 3.545052 5.263225 5.458887 6.780437 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430874 13.668393 13.857194 12.835646 11.514139 33 H 9.603115 10.953040 11.495504 10.789308 9.417649 34 H 8.932008 10.209855 10.589717 9.770414 8.429313 35 H 11.160048 12.184460 12.100630 10.972614 9.829750 36 H 6.236591 7.305921 7.293706 6.205072 4.908851 37 H 2.875290 4.205556 5.250614 5.290535 4.304281 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277227 9.426269 9.538248 8.525012 7.240129 43 H 7.781572 9.035036 9.399293 8.595108 7.269424 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915102 4.154028 0.000000 34 H 11.974332 5.002404 3.573602 0.000000 35 H 13.306743 5.622299 7.025666 4.250080 0.000000 36 H 8.609536 6.645361 5.405587 4.509025 5.823428 37 H 6.580796 10.678709 7.321906 6.973353 10.069448 38 H 4.567345 12.454017 9.342318 8.840904 11.431924 39 H 2.664983 14.565160 11.678426 11.017609 13.145889 40 H 2.667170 13.156260 11.406347 10.288277 11.096167 41 H 4.583888 10.745870 8.971202 7.883421 8.975165 42 H 10.860884 4.577993 3.827306 4.525938 6.130019 43 H 10.775118 5.145565 2.780059 4.436732 7.177743 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588174 2.203305 0.000000 39 H 8.303356 4.646651 2.446875 0.000000 40 H 6.528393 6.312004 4.945478 4.291354 0.000000 41 H 4.101781 4.785500 4.287552 4.944019 2.473010 42 H 2.671866 7.040824 8.443719 10.354574 8.865118 43 H 3.375782 6.084262 7.730616 9.851060 9.128655 41 42 43 41 H 0.000000 42 H 6.505538 0.000000 43 H 6.758596 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354708 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4604792542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4252779763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000045 -0.000025 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3193 998. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000714 -0.000000209 -0.000000375 2 9 -0.000001883 0.000002006 0.000000706 3 9 0.000000416 0.000000016 0.000000187 4 8 -0.000001319 -0.000000025 -0.000000522 5 1 -0.000001417 0.000000499 -0.000000216 6 7 -0.000002306 -0.000000235 -0.000001150 7 7 -0.000001135 -0.000000412 -0.000000735 8 7 -0.000001272 -0.000000519 -0.000000906 9 7 0.000000690 -0.000000287 0.000000088 10 7 0.000003636 -0.000000620 0.000001046 11 6 -0.000001802 -0.000000139 -0.000000918 12 6 -0.000002038 -0.000000335 -0.000001080 13 6 -0.000000697 -0.000000650 -0.000000726 14 6 -0.000000730 0.000000084 -0.000000246 15 6 -0.000000644 0.000000495 0.000000119 16 6 -0.000001301 0.000001058 0.000000228 17 6 -0.000001343 0.000001542 0.000000584 18 6 -0.000000733 0.000001499 0.000000838 19 6 -0.000000071 0.000001123 0.000000772 20 6 -0.000000121 0.000000528 0.000000327 21 6 -0.000000055 -0.000000195 -0.000000103 22 6 0.000000025 -0.000000070 -0.000000120 23 6 -0.000000111 -0.000000259 -0.000000311 24 6 0.000000550 -0.000000270 0.000000039 25 6 0.000001259 -0.000000372 0.000000247 26 6 0.000001212 -0.000000466 0.000000123 27 6 0.000001820 -0.000000502 0.000000377 28 6 0.000002489 -0.000000523 0.000000626 29 6 0.000002497 -0.000000391 0.000000764 30 6 0.000001900 -0.000000346 0.000000549 31 6 0.000003099 -0.000000572 0.000000848 32 1 -0.000001861 -0.000000084 -0.000000849 33 1 -0.000002250 -0.000000429 -0.000001250 34 1 -0.000001775 0.000001051 0.000000073 35 1 -0.000000693 0.000001972 0.000001176 36 1 0.000000477 -0.000000148 0.000000092 37 1 -0.000000270 -0.000000321 -0.000000353 38 1 0.000000718 -0.000000504 -0.000000084 39 1 0.000001796 -0.000000614 0.000000279 40 1 0.000003029 -0.000000374 0.000000985 41 1 0.000001924 -0.000000248 0.000000615 42 1 -0.000000206 -0.000000782 -0.000000664 43 1 -0.000000791 -0.000000972 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000023 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= -1.05D-11 DEPred=-6.60D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00345 0.00527 0.00624 0.01013 Eigenvalues --- 0.01193 0.01335 0.01502 0.01615 0.01840 Eigenvalues --- 0.01871 0.01880 0.01945 0.02080 0.02118 Eigenvalues --- 0.02123 0.02168 0.02183 0.02188 0.02202 Eigenvalues --- 0.02225 0.02228 0.02253 0.02257 0.02268 Eigenvalues --- 0.02286 0.02367 0.02479 0.02493 0.02512 Eigenvalues --- 0.02626 0.03676 0.04664 0.05055 0.05377 Eigenvalues --- 0.05545 0.06415 0.06544 0.07203 0.07602 Eigenvalues --- 0.07912 0.08273 0.09196 0.11902 0.12794 Eigenvalues --- 0.14789 0.15726 0.15877 0.15969 0.15988 Eigenvalues --- 0.16004 0.16007 0.16014 0.16052 0.16107 Eigenvalues --- 0.16139 0.16986 0.19809 0.21932 0.22050 Eigenvalues --- 0.22802 0.23038 0.23189 0.23658 0.23743 Eigenvalues --- 0.23876 0.24175 0.24503 0.24892 0.25047 Eigenvalues --- 0.25082 0.25468 0.25841 0.26378 0.26840 Eigenvalues --- 0.28066 0.29081 0.33008 0.33809 0.34747 Eigenvalues --- 0.34913 0.35449 0.35495 0.35801 0.35846 Eigenvalues --- 0.35873 0.35897 0.35953 0.36134 0.36223 Eigenvalues --- 0.36365 0.36488 0.36836 0.38542 0.40378 Eigenvalues --- 0.41122 0.41456 0.42196 0.42342 0.42976 Eigenvalues --- 0.44125 0.45292 0.45591 0.46252 0.46596 Eigenvalues --- 0.46990 0.47249 0.47370 0.48314 0.49597 Eigenvalues --- 0.50420 0.52162 0.52519 0.52865 0.53371 Eigenvalues --- 0.54307 0.54867 0.55750 0.56768 0.57289 Eigenvalues --- 0.60688 0.67017 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.09361672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 -0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 -0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85095 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 -0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 0.00000 0.00000 1.95136 A50 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23107 A52 1.99504 -0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08217 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77127 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08186 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94139 D33 -2.99287 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86315 D36 -0.88918 0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 -0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24054 D39 -0.06796 0.00000 0.00000 -0.00000 -0.00000 -0.06796 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95860 -0.00000 0.00000 -0.00000 -0.00000 1.95859 D42 -1.09424 -0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 -0.00000 -0.00000 -2.20631 D44 1.02404 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0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04701 D71 0.09019 0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00001 -0.00001 -3.11021 D73 -3.06575 0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00001 0.00001 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08292 0.00000 0.00000 0.00005 0.00005 -3.08287 D80 0.05960 0.00000 0.00000 0.00005 0.00005 0.05965 D81 0.06966 0.00000 0.00000 0.00006 0.00006 0.06972 D82 -3.07100 0.00000 0.00000 0.00005 0.00005 -3.07095 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.397934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234552 5.339242 7.762822 2 9 0 -0.205378 7.360607 1.438989 3 9 0 3.014099 10.099903 4.844395 4 8 0 2.772653 5.895585 5.090520 5 1 0 1.828420 5.707031 5.027915 6 7 0 4.863598 6.233794 1.515672 7 7 0 4.814777 8.237675 2.555547 8 7 0 4.708163 7.232048 3.451990 9 7 0 1.910314 7.712385 8.767077 10 7 0 -0.147518 9.180612 15.916539 11 6 0 4.909354 7.586595 1.414657 12 6 0 4.727065 6.049495 2.812884 13 6 0 4.453256 7.510477 4.840398 14 6 0 2.961323 7.288549 5.176004 15 6 0 2.067516 8.055136 4.155629 16 6 0 1.279254 7.344921 3.251171 17 6 0 0.549939 8.053056 2.313607 18 6 0 0.528571 9.445549 2.292486 19 6 0 1.344448 10.141797 3.162641 20 6 0 2.109334 9.440847 4.048455 21 6 0 2.608438 7.816492 6.502835 22 6 0 2.242753 7.100837 7.623241 23 6 0 1.787142 5.499172 9.375396 24 6 0 1.659699 6.842564 9.748998 25 6 0 1.274806 7.322415 11.081729 26 6 0 1.074062 6.440065 12.146253 27 6 0 0.708123 6.913919 13.392119 28 6 0 0.538683 8.287165 13.587779 29 6 0 0.739211 9.178500 12.529518 30 6 0 1.104571 8.694546 11.288345 31 6 0 0.160045 8.780457 14.873295 32 1 0 5.021939 8.105079 0.477130 33 1 0 4.642247 5.110020 3.330445 34 1 0 1.262777 6.266346 3.217898 35 1 0 -0.169671 9.935216 1.620815 36 1 0 2.621435 8.890271 6.623831 37 1 0 1.628318 4.625703 9.985656 38 1 0 1.205944 5.376106 12.013725 39 1 0 0.554495 6.228958 14.212693 40 1 0 0.607421 10.239044 12.685562 41 1 0 1.261298 9.373134 10.463306 42 1 0 4.733541 8.540414 5.025242 43 1 0 5.043987 6.844278 5.465790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073191 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789252 4.444213 4.553772 0.964909 0.000000 6 N 6.836591 5.193275 5.426587 4.155235 4.671791 7 N 6.494165 5.217079 3.456756 4.010205 4.629804 8 N 5.318339 5.311458 3.610157 2.866550 3.619687 9 N 2.597204 7.635494 4.722924 4.190640 4.243759 10 N 9.322740 14.591614 11.551332 11.684240 11.598803 11 C 7.245988 5.119780 4.655299 4.575694 5.106911 12 C 5.587393 5.285414 4.844285 3.005169 3.664121 13 C 4.263504 5.770174 2.962484 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518387 3.609508 2.356159 2.456604 2.516276 16 C 5.028949 2.342730 3.624634 2.777412 2.478120 17 C 6.316380 1.347199 4.082470 4.160095 3.808650 18 C 7.049589 2.369414 3.621915 5.046499 4.811309 19 C 6.709581 3.620491 2.370187 4.877172 4.835351 20 C 5.534922 4.061354 1.373490 3.754301 3.870354 21 C 2.804305 5.811017 2.851131 2.389871 2.689543 22 C 1.767135 6.656260 4.160692 2.854488 2.974909 23 C 1.681116 8.391760 6.572832 4.414582 4.352644 24 C 2.556429 8.532475 6.041506 4.882300 4.858655 25 C 3.983621 9.755759 7.045844 6.338294 6.290042 26 C 4.666157 10.822655 8.394956 7.277708 7.195633 27 C 6.041406 11.996304 9.409123 8.614861 8.524761 28 C 6.745099 12.206770 9.266093 9.105696 9.032818 29 C 6.300583 11.278157 8.067541 8.381593 8.337357 30 C 4.996422 10.025226 6.866281 7.002122 6.974395 31 C 8.167274 13.514069 10.510251 10.528574 10.448011 32 H 8.276513 5.366959 5.204204 5.587890 6.054654 33 H 5.049306 5.669410 5.462768 2.685211 3.339977 34 H 4.739219 2.552920 4.517607 2.433907 1.977105 35 H 8.039124 2.581268 4.533760 6.083974 5.786038 36 H 3.749238 6.100273 2.187187 3.367796 3.648128 37 H 2.411981 9.159020 7.636741 5.185022 5.078239 38 H 4.373737 10.851503 8.773994 7.117247 7.021292 39 H 6.724212 12.846226 10.430669 9.393902 9.287381 40 H 7.133652 11.637502 8.203375 9.013242 8.981622 41 H 4.950972 9.361607 5.930654 6.576045 6.580685 42 H 4.897631 6.216597 2.328345 3.293093 4.058054 43 H 3.928666 6.636080 3.886601 2.489941 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025681 0.000000 10 N 15.529971 14.283893 13.518118 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317333 2.205005 1.344339 6.793504 14.327289 13 C 3.584983 2.424883 1.438810 4.682535 12.109392 14 C 4.257839 3.347077 2.454968 3.765642 11.340365 15 C 4.254966 3.184498 2.854049 4.626840 12.020486 16 C 4.134499 3.712253 3.436638 5.564035 12.876994 17 C 4.749113 4.275683 4.388713 6.604087 13.667391 18 C 5.450805 4.460911 4.869603 6.843493 13.643390 19 C 5.510845 4.004676 4.457010 6.134489 12.876791 20 C 4.928098 3.315995 3.462438 5.029174 12.083564 21 C 5.697585 4.541631 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847143 1.338980 8.877930 23 C 8.472280 7.948353 6.828028 2.298594 7.751287 24 C 8.855689 7.977881 7.006935 1.335502 6.838937 25 C 10.274920 9.277116 8.367139 2.431781 5.371339 26 C 11.287710 10.450167 9.456434 3.706339 4.818497 27 C 12.600815 11.663971 10.719500 4.844979 3.498959 28 C 12.986801 11.832057 11.010543 5.044890 2.586936 29 C 12.123806 10.815521 10.096671 4.204395 3.501171 30 C 10.755962 9.499270 8.748327 2.823235 4.819145 31 C 14.388710 13.179076 12.390688 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317334 33 H 2.145988 3.226834 2.126528 6.617607 14.068451 34 H 3.983032 4.116011 3.585814 5.770938 13.104860 35 H 6.248630 5.347905 5.869717 7.767650 14.315643 36 H 6.178791 4.667715 4.143032 2.546882 9.700815 37 H 9.208345 8.854738 7.679015 3.330475 7.686102 38 H 11.150031 10.519952 9.434690 4.061411 5.615877 39 H 13.408308 12.572748 11.578077 5.804613 3.479681 40 H 12.606487 11.150091 10.541203 4.841080 3.482732 41 H 10.143578 8.743519 8.100844 2.460996 5.635564 42 H 4.201726 2.489507 2.046360 4.759997 11.952193 43 H 4.001083 3.234750 2.078108 4.633790 11.900770 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199600 1.545234 0.000000 15 C 3.975990 3.591485 2.541125 1.558111 0.000000 16 C 4.075391 3.709127 3.553496 2.556856 1.394205 17 C 4.475511 4.659605 4.681340 3.820021 2.386649 18 C 4.839169 5.425068 5.063547 4.345757 2.787992 19 C 4.721553 5.320842 4.404928 3.848238 2.421364 20 C 4.267933 4.458747 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774454 5.515130 3.577477 2.557450 3.600796 23 C 8.802210 7.211974 5.632027 4.713329 5.818723 24 C 8.976362 7.625442 5.687216 4.775501 5.737807 25 C 10.331118 9.050537 7.006578 6.141911 7.009717 26 C 11.453870 10.030391 8.120361 7.270905 8.212520 27 C 12.710721 11.349860 9.354883 8.527708 9.405481 28 C 12.952933 11.774892 9.614771 8.810470 9.558066 29 C 11.977662 10.959317 8.700518 7.910997 8.552682 30 C 10.639250 9.589171 7.361504 6.541030 7.225770 31 C 14.321877 13.182159 10.986516 10.203450 10.910220 32 H 1.077245 3.125400 4.440163 5.195409 4.718311 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276944 3.494617 3.789395 2.786419 2.174100 35 H 5.599555 6.363794 6.133231 5.426540 3.868460 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643345 7.942170 6.540327 5.656890 6.778136 38 H 11.442978 9.874575 8.158260 7.313907 8.346807 39 H 13.586673 12.140765 10.231449 9.411551 10.332894 40 H 12.352142 11.488845 9.153258 8.404745 8.925306 41 H 9.918572 9.032556 6.728683 5.932212 6.494143 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120781 2.787478 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392817 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544351 4.673651 4.970585 4.261644 2.985233 22 C 4.483626 5.653721 6.070671 5.472782 4.274640 23 C 6.416453 7.610642 8.205212 7.768415 6.634525 24 C 6.528312 7.614585 7.978381 7.373223 6.280880 25 C 7.830591 8.828320 9.072781 8.406290 7.392641 26 C 8.943341 9.977845 10.316357 9.720145 8.697748 27 C 10.166158 11.138047 11.386098 10.745525 9.780226 28 C 10.405851 11.276609 11.354541 10.619436 9.736357 29 C 9.473193 10.279460 10.242681 9.435711 8.595028 30 C 8.151574 9.014713 9.045510 8.257066 7.347280 31 C 11.763806 12.586774 12.603765 11.848859 11.018757 32 H 4.720257 4.834680 5.028194 4.988399 4.798114 33 H 4.038661 5.142218 6.066012 6.018506 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854901 4.842413 3.895748 2.682899 37 H 7.271126 8.471717 9.144683 8.778463 7.659461 38 H 8.981312 10.084082 10.560383 10.053491 8.987980 39 H 11.041993 12.038090 12.346597 11.748956 10.772441 40 H 9.891160 10.599967 10.423621 9.551895 8.802982 41 H 7.491919 8.286509 8.203927 7.341489 6.471017 42 H 4.063081 5.009293 5.095979 4.185649 2.941319 43 H 4.396407 5.620843 6.101267 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008080 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455230 5.536143 4.958235 3.746356 2.414127 30 C 5.092514 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606145 5.680036 4.212428 32 H 6.497490 7.732999 9.820071 9.943145 11.274355 33 H 4.639550 5.305565 6.696603 7.286640 8.735946 34 H 3.873572 4.589529 6.227222 6.568474 7.934435 35 H 6.003416 7.062762 9.145553 8.886983 9.920794 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188084 4.829702 2.704388 2.735942 2.159046 39 H 8.135162 6.857934 5.044942 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463547 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876339 6.070771 5.886006 7.080071 43 H 2.820029 3.545043 5.263209 5.458872 6.780421 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430866 13.668386 13.857195 12.835655 11.514148 33 H 9.603095 10.953020 11.495494 10.789308 9.417651 34 H 8.932039 10.209885 10.589734 9.770416 8.429312 35 H 11.160099 12.184513 12.100665 10.972625 9.829756 36 H 6.236587 7.305918 7.293707 6.205077 4.908857 37 H 2.875289 4.205553 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375967 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277201 9.426245 9.538240 8.525021 7.240141 43 H 7.781535 9.035002 9.399277 8.595112 7.269432 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915092 4.154028 0.000000 34 H 11.974349 5.002403 3.573594 0.000000 35 H 13.306780 5.622297 7.025660 4.250081 0.000000 36 H 8.609538 6.645365 5.405587 4.509026 5.823432 37 H 6.580791 10.678707 7.321896 6.973369 10.069472 38 H 4.567346 12.454001 9.342287 8.840947 11.431990 39 H 2.664983 14.565149 11.678401 11.017648 13.145956 40 H 2.667169 13.156275 11.406354 10.288269 11.096163 41 H 4.583888 10.745887 8.971213 7.883405 8.975147 42 H 10.860876 4.577992 3.827307 4.525934 6.130015 43 H 10.775102 5.145564 2.780062 4.436730 7.177741 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203309 0.000000 39 H 8.303351 4.646650 2.446875 0.000000 40 H 6.528401 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785494 4.287552 4.944019 2.473010 42 H 2.671868 7.040815 8.443677 10.354540 8.865140 43 H 3.375782 6.084247 7.730560 9.851013 9.128672 41 42 43 41 H 0.000000 42 H 6.505569 0.000000 43 H 6.758625 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354714 0.0584635 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4600826293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4248813533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000054 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1216 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1703. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000704 -0.000000170 -0.000000458 2 9 -0.000001885 0.000002006 0.000000718 3 9 0.000000389 -0.000000045 0.000000136 4 8 -0.000001333 0.000000046 -0.000000505 5 1 -0.000001435 0.000000481 -0.000000225 6 7 -0.000002341 -0.000000177 -0.000001156 7 7 -0.000001150 -0.000000395 -0.000000761 8 7 -0.000001268 -0.000000483 -0.000000915 9 7 0.000000647 -0.000000175 0.000000075 10 7 0.000003629 -0.000000618 0.000001039 11 6 -0.000001781 -0.000000173 -0.000000911 12 6 -0.000002017 -0.000000369 -0.000001039 13 6 -0.000000729 -0.000000624 -0.000000747 14 6 -0.000000684 0.000000000 -0.000000339 15 6 -0.000000681 0.000000532 0.000000158 16 6 -0.000001285 0.000001038 0.000000253 17 6 -0.000001290 0.000001555 0.000000602 18 6 -0.000000662 0.000001597 0.000000901 19 6 -0.000000124 0.000000928 0.000000723 20 6 -0.000000113 0.000000616 0.000000366 21 6 -0.000000015 -0.000000083 -0.000000186 22 6 0.000000009 -0.000000228 -0.000000072 23 6 -0.000000080 -0.000000302 -0.000000270 24 6 0.000000609 -0.000000304 0.000000109 25 6 0.000001229 -0.000000343 0.000000224 26 6 0.000001199 -0.000000476 0.000000148 27 6 0.000001800 -0.000000521 0.000000363 28 6 0.000002489 -0.000000499 0.000000656 29 6 0.000002532 -0.000000396 0.000000774 30 6 0.000001913 -0.000000341 0.000000538 31 6 0.000003099 -0.000000576 0.000000853 32 1 -0.000001871 -0.000000084 -0.000000843 33 1 -0.000002241 -0.000000438 -0.000001250 34 1 -0.000001784 0.000001046 0.000000049 35 1 -0.000000710 0.000001962 0.000001193 36 1 0.000000466 -0.000000132 0.000000095 37 1 -0.000000291 -0.000000345 -0.000000360 38 1 0.000000684 -0.000000511 -0.000000085 39 1 0.000001782 -0.000000621 0.000000274 40 1 0.000003036 -0.000000365 0.000000984 41 1 0.000001941 -0.000000242 0.000000615 42 1 -0.000000188 -0.000000771 -0.000000666 43 1 -0.000000792 -0.000001000 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= 1.59D-11 DEPred=-8.40D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00322 0.00524 0.00624 0.01022 Eigenvalues --- 0.01191 0.01337 0.01505 0.01613 0.01840 Eigenvalues --- 0.01868 0.01885 0.01946 0.02082 0.02118 Eigenvalues --- 0.02123 0.02174 0.02183 0.02188 0.02202 Eigenvalues --- 0.02225 0.02227 0.02253 0.02257 0.02270 Eigenvalues --- 0.02286 0.02365 0.02479 0.02494 0.02513 Eigenvalues --- 0.02627 0.03679 0.04674 0.05074 0.05381 Eigenvalues --- 0.05545 0.06422 0.06574 0.07215 0.07574 Eigenvalues --- 0.07924 0.08273 0.09196 0.11895 0.12795 Eigenvalues --- 0.14770 0.15729 0.15890 0.15967 0.15989 Eigenvalues --- 0.16004 0.16007 0.16014 0.16053 0.16106 Eigenvalues --- 0.16140 0.16987 0.19804 0.21943 0.22053 Eigenvalues --- 0.22802 0.23033 0.23196 0.23660 0.23749 Eigenvalues --- 0.23884 0.24198 0.24515 0.24898 0.25043 Eigenvalues --- 0.25092 0.25476 0.25842 0.26389 0.26839 Eigenvalues --- 0.28085 0.29090 0.33034 0.33898 0.34737 Eigenvalues --- 0.34910 0.35447 0.35496 0.35802 0.35846 Eigenvalues --- 0.35874 0.35899 0.35952 0.36132 0.36221 Eigenvalues --- 0.36366 0.36492 0.36847 0.38514 0.40411 Eigenvalues --- 0.41148 0.41464 0.42263 0.42380 0.42977 Eigenvalues --- 0.44144 0.45332 0.45599 0.46251 0.46599 Eigenvalues --- 0.46965 0.47250 0.47380 0.48284 0.49616 Eigenvalues --- 0.50442 0.52180 0.52527 0.52891 0.53325 Eigenvalues --- 0.54259 0.54833 0.55783 0.56753 0.57306 Eigenvalues --- 0.60718 0.67150 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.59912737D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00894120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 -0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 -0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 -0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85095 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 -0.00000 0.00000 0.00000 0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 -0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23107 0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 -0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 -0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08217 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13583 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 -0.00000 -0.00000 -0.01311 D13 -3.03776 0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11608 -0.00000 0.00000 -0.00000 -0.00000 -0.11609 D20 1.75465 -0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35308 -0.00000 0.00000 -0.00000 -0.00000 -0.35309 D22 -2.44539 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24485 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 -0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94139 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 -0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86315 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98867 -0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24054 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 0.00000 0.00000 1.95860 D42 -1.09424 -0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09739 -0.00000 0.00000 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0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99603 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 0.00000 0.00000 0.00001 0.00001 -3.11020 D73 -3.06575 -0.00000 0.00000 0.00000 0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00001 -0.00001 -3.13089 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 -0.00005 -0.00005 -3.08292 D80 0.05965 -0.00000 0.00000 -0.00005 -0.00005 0.05960 D81 0.06972 -0.00000 0.00000 -0.00006 -0.00006 0.06967 D82 -3.07095 -0.00000 0.00000 -0.00005 -0.00005 -3.07100 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.050493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234574 5.339241 7.762825 2 9 0 -0.205394 7.360581 1.439015 3 9 0 3.014094 10.099902 4.844390 4 8 0 2.772677 5.895584 5.090524 5 1 0 1.828444 5.707023 5.027921 6 7 0 4.863597 6.233809 1.515662 7 7 0 4.814765 8.237689 2.555538 8 7 0 4.708167 7.232061 3.451982 9 7 0 1.910325 7.712384 8.767077 10 7 0 -0.147539 9.180619 15.916528 11 6 0 4.909340 7.586610 1.414647 12 6 0 4.727076 6.049508 2.812876 13 6 0 4.453266 7.510488 4.840391 14 6 0 2.961336 7.288549 5.176005 15 6 0 2.067517 8.055129 4.155635 16 6 0 1.279253 7.344907 3.251185 17 6 0 0.549925 8.053036 2.313625 18 6 0 0.528547 9.445529 2.292504 19 6 0 1.344427 10.141783 3.162651 20 6 0 2.109325 9.440840 4.048459 21 6 0 2.608452 7.816491 6.502836 22 6 0 2.242769 7.100836 7.623243 23 6 0 1.787157 5.499171 9.375398 24 6 0 1.659708 6.842563 9.748998 25 6 0 1.274808 7.322415 11.081727 26 6 0 1.073999 6.440062 12.146236 27 6 0 0.708055 6.913918 13.392099 28 6 0 0.538673 8.287169 13.587773 29 6 0 0.739266 9.178507 12.529527 30 6 0 1.104630 8.694551 11.288356 31 6 0 0.160029 8.780463 14.873286 32 1 0 5.021913 8.105095 0.477120 33 1 0 4.642270 5.110033 3.330438 34 1 0 1.262783 6.266332 3.217912 35 1 0 -0.169705 9.935190 1.620839 36 1 0 2.621446 8.890270 6.623832 37 1 0 1.628338 4.625701 9.985658 38 1 0 1.205831 5.376098 12.013698 39 1 0 0.554376 6.228953 14.212661 40 1 0 0.607522 10.239055 12.685581 41 1 0 1.261407 9.373143 10.463328 42 1 0 4.733546 8.540427 5.025235 43 1 0 5.044005 6.844292 5.465780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073177 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789248 4.444209 4.553772 0.964909 0.000000 6 N 6.836597 5.193281 5.426580 4.155235 4.671789 7 N 6.494168 5.217082 3.456747 4.010204 4.629802 8 N 5.318346 5.311463 3.610152 2.866551 3.619686 9 N 2.597203 7.635478 4.722926 4.190640 4.243757 10 N 9.322742 14.591582 11.551330 11.684241 11.598799 11 C 7.245992 5.119784 4.655290 4.575693 5.106908 12 C 5.587400 5.285420 4.844280 3.005170 3.664121 13 C 4.263511 5.770177 2.962482 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518381 3.609508 2.356159 2.456604 2.516275 16 C 5.028939 2.342730 3.624634 2.777412 2.478117 17 C 6.316367 1.347199 4.082469 4.160095 3.808647 18 C 7.049577 2.369414 3.621915 5.046498 4.811306 19 C 6.709573 3.620491 2.370187 4.877171 4.835349 20 C 5.534918 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811013 2.851132 2.389871 2.689544 22 C 1.767135 6.656248 4.160693 2.854488 2.974908 23 C 1.681116 8.391739 6.572833 4.414583 4.352639 24 C 2.556429 8.532454 6.041507 4.882301 4.858652 25 C 3.983621 9.755734 7.045845 6.338295 6.290038 26 C 4.666158 10.822605 8.394960 7.277709 7.195620 27 C 6.041407 11.996254 9.409126 8.614861 8.524749 28 C 6.745100 12.206741 9.266092 9.105696 9.032814 29 C 6.300584 11.278151 8.067537 8.381594 8.337362 30 C 4.996423 10.025226 6.866277 7.002123 6.974402 31 C 8.167276 13.514038 10.510250 10.528575 10.448007 32 H 8.276515 5.366962 5.204194 5.587888 6.054649 33 H 5.049316 5.669417 5.462765 2.685213 3.339979 34 H 4.739209 2.552920 4.517607 2.433908 1.977101 35 H 8.039110 2.581269 4.533760 6.083974 5.786035 36 H 3.749238 6.100271 2.187189 3.367797 3.648130 37 H 2.411980 9.158998 7.636742 5.185022 5.078233 38 H 4.373739 10.851435 8.774003 7.117248 7.021271 39 H 6.724213 12.846162 10.430674 9.393902 9.287364 40 H 7.133653 11.637512 8.203367 9.013242 8.981633 41 H 4.950973 9.361631 5.930646 6.576046 6.580701 42 H 4.897637 6.216602 2.328344 3.293093 4.058054 43 H 3.928677 6.636082 3.886601 2.489939 3.438740 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025685 0.000000 10 N 15.529974 14.283894 13.518123 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793509 14.327296 13 C 3.584983 2.424883 1.438810 4.682540 12.109399 14 C 4.257838 3.347075 2.454967 3.765642 11.340364 15 C 4.254965 3.184495 2.854050 4.626833 12.020474 16 C 4.134501 3.712254 3.436641 5.564024 12.876975 17 C 4.749116 4.275685 4.388716 6.604073 13.667364 18 C 5.450807 4.460912 4.869605 6.843479 13.643360 19 C 5.510843 4.004673 4.457010 6.134477 12.876768 20 C 4.928095 3.315990 3.462436 5.029167 12.083551 21 C 5.697584 4.541628 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847146 1.338980 8.877930 23 C 8.472286 7.948357 6.828036 2.298594 7.751289 24 C 8.855694 7.977885 7.006942 1.335502 6.838937 25 C 10.274924 9.277118 8.367146 2.431781 5.371340 26 C 11.287723 10.450181 9.456453 3.706340 4.818497 27 C 12.600827 11.663983 10.719517 4.844980 3.498959 28 C 12.986805 11.832059 11.010549 5.044890 2.586936 29 C 12.123802 10.815512 10.096666 4.204393 3.501171 30 C 10.755958 9.499260 8.748321 2.823232 4.819145 31 C 14.388714 13.179077 12.390693 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863385 16.317331 33 H 2.145989 3.226834 2.126528 6.617613 14.068461 34 H 3.983036 4.116014 3.585819 5.770928 13.104843 35 H 6.248633 5.347907 5.869721 7.767632 14.315606 36 H 6.178789 4.667711 4.143030 2.546883 9.700813 37 H 9.208351 8.854742 7.679022 3.330475 7.686107 38 H 11.150053 10.519976 9.434720 4.061415 5.615877 39 H 13.408325 12.572767 11.578101 5.804614 3.479681 40 H 12.606477 11.150073 10.541189 4.841078 3.482732 41 H 10.143565 8.743498 8.100825 2.460992 5.635564 42 H 4.201726 2.489508 2.046360 4.760002 11.952200 43 H 4.001083 3.234751 2.078108 4.633800 11.900785 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246336 3.199600 1.545234 0.000000 15 C 3.975988 3.591485 2.541126 1.558111 0.000000 16 C 4.075392 3.709131 3.553498 2.556856 1.394205 17 C 4.475512 4.659610 4.681343 3.820021 2.386649 18 C 4.839169 5.425071 5.063549 4.345757 2.787992 19 C 4.721549 5.320843 4.404929 3.848238 2.421364 20 C 4.267928 4.458745 3.138068 2.574808 1.390478 21 C 5.588971 4.607234 2.502139 1.470963 2.420519 22 C 6.774455 5.515134 3.577482 2.557450 3.600790 23 C 8.802214 7.211982 5.632035 4.713329 5.818715 24 C 8.976365 7.625449 5.687224 4.775501 5.737799 25 C 10.331120 9.050544 7.006586 6.141912 7.009708 26 C 11.453882 10.030409 8.120384 7.270907 8.212504 27 C 12.710730 11.349877 9.354904 8.527710 9.405465 28 C 12.952934 11.774899 9.614778 8.810470 9.558056 29 C 11.977654 10.959314 8.700512 7.910994 8.552678 30 C 10.639242 9.589167 7.361496 6.541027 7.225768 31 C 14.321878 13.182166 10.986523 10.203449 10.910209 32 H 1.077245 3.125400 4.440163 5.195406 4.718307 33 H 3.142453 1.075953 2.842158 3.313245 3.997986 34 H 4.276947 3.494623 3.789399 2.786420 2.174101 35 H 5.599557 6.363799 6.133233 5.426539 3.868460 36 H 5.836916 5.198749 2.905172 2.185690 2.663887 37 H 9.643348 7.942179 6.540335 5.656890 6.778128 38 H 11.442998 9.874602 8.158296 7.313913 8.346788 39 H 13.586688 12.140788 10.231477 9.411555 10.332874 40 H 12.352127 11.488835 9.153242 8.404740 8.925307 41 H 9.918555 9.032543 6.728661 5.932207 6.494149 42 H 3.738584 3.331554 1.083281 2.175007 2.845949 43 H 4.120782 2.787476 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799036 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544347 4.673647 4.970580 4.261640 2.985231 22 C 4.483617 5.653711 6.070661 5.472774 4.274635 23 C 6.416439 7.610624 8.205195 7.768403 6.634518 24 C 6.528298 7.614567 7.978362 7.373210 6.280872 25 C 7.830576 8.828299 9.072759 8.406274 7.392632 26 C 8.943311 9.977804 10.316317 9.720117 8.697734 27 C 10.166128 11.138006 11.386057 10.745497 9.780211 28 C 10.405834 11.276584 11.354515 10.619416 9.736346 29 C 9.473189 10.279455 10.242673 9.435703 8.595022 30 C 8.151574 9.014712 9.045507 8.257061 7.347277 31 C 11.763788 12.586748 12.603737 11.848837 11.018745 32 H 4.720257 4.834680 5.028193 4.988394 4.798108 33 H 4.038666 5.142223 6.066016 6.018507 5.068259 34 H 1.079213 2.125609 3.391574 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854899 4.842411 3.895746 2.682898 37 H 7.271111 8.471699 9.144665 8.778450 7.659454 38 H 8.981271 10.084028 10.560331 10.053457 8.987963 39 H 11.041955 12.038038 12.346545 11.748921 10.772423 40 H 9.891165 10.599975 10.423625 9.551894 8.802979 41 H 7.491934 8.286528 8.203944 7.341498 6.471020 42 H 4.063085 5.009297 5.095983 4.185652 2.941321 43 H 4.396408 5.620845 6.101269 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008083 4.718062 3.011878 2.500362 1.397158 27 C 7.203339 5.972436 4.393160 3.766022 2.413690 28 C 7.396070 6.315611 5.203436 4.252034 2.784405 29 C 6.455226 5.536142 4.958237 3.746357 2.414127 30 C 5.092511 4.155519 3.786252 2.471355 1.398003 31 C 8.774306 7.728005 6.606147 5.680036 4.212428 32 H 6.497487 7.732998 9.820073 9.943146 11.274355 33 H 4.639552 5.305571 6.696615 7.286649 8.735956 34 H 3.873570 4.589521 6.227209 6.568461 7.934421 35 H 6.003410 7.062750 9.145532 8.886961 9.920767 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229679 2.932340 38 H 6.188091 4.829706 2.704388 2.735944 2.159046 39 H 8.135165 6.857936 5.044943 4.639241 3.393734 40 H 6.935335 6.176546 5.900453 4.611591 3.394762 41 H 4.463540 3.767298 4.058037 2.659464 2.141981 42 H 2.687640 3.876343 6.070779 5.886014 7.080079 43 H 2.820031 3.545052 5.263224 5.458886 6.780436 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430874 13.668393 13.857194 12.835646 11.514138 33 H 9.603116 10.953040 11.495505 10.789308 9.417650 34 H 8.932009 10.209856 10.589718 9.770415 8.429313 35 H 11.160049 12.184462 12.100631 10.972615 9.829750 36 H 6.236591 7.305921 7.293706 6.205072 4.908851 37 H 2.875290 4.205556 5.250614 5.290535 4.304281 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141188 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277226 9.426268 9.538247 8.525011 7.240129 43 H 7.781571 9.035035 9.399292 8.595107 7.269424 31 32 33 34 35 31 C 0.000000 32 H 15.209984 0.000000 33 H 12.915102 4.154028 0.000000 34 H 11.974332 5.002404 3.573601 0.000000 35 H 13.306745 5.622298 7.025665 4.250080 0.000000 36 H 8.609536 6.645360 5.405587 4.509025 5.823428 37 H 6.580796 10.678709 7.321907 6.973355 10.069450 38 H 4.567345 12.454017 9.342318 8.840905 11.431926 39 H 2.664983 14.565160 11.678427 11.017610 13.145892 40 H 2.667169 13.156259 11.406348 10.288277 11.096167 41 H 4.583888 10.745869 8.971202 7.883421 8.975165 42 H 10.860882 4.577993 3.827306 4.525938 6.130020 43 H 10.775117 5.145565 2.780060 4.436732 7.177743 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588174 2.203305 0.000000 39 H 8.303356 4.646652 2.446875 0.000000 40 H 6.528393 6.312004 4.945478 4.291354 0.000000 41 H 4.101781 4.785500 4.287552 4.944019 2.473010 42 H 2.671866 7.040823 8.443717 10.354572 8.865118 43 H 3.375782 6.084261 7.730615 9.851058 9.128655 41 42 43 41 H 0.000000 42 H 6.505538 0.000000 43 H 6.758597 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354708 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4604532448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4252519667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3193 998. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000718 -0.000000194 -0.000000372 2 9 -0.000001862 0.000002026 0.000000735 3 9 0.000000439 0.000000023 0.000000203 4 8 -0.000001323 -0.000000008 -0.000000504 5 1 -0.000001416 0.000000506 -0.000000224 6 7 -0.000002301 -0.000000211 -0.000001127 7 7 -0.000001134 -0.000000374 -0.000000765 8 7 -0.000001279 -0.000000528 -0.000000886 9 7 0.000000687 -0.000000273 0.000000074 10 7 0.000003634 -0.000000617 0.000001054 11 6 -0.000001803 -0.000000169 -0.000000911 12 6 -0.000002037 -0.000000365 -0.000001118 13 6 -0.000000712 -0.000000648 -0.000000702 14 6 -0.000000735 0.000000056 -0.000000262 15 6 -0.000000642 0.000000479 0.000000134 16 6 -0.000001327 0.000001071 0.000000184 17 6 -0.000001332 0.000001525 0.000000592 18 6 -0.000000721 0.000001466 0.000000846 19 6 -0.000000081 0.000001136 0.000000758 20 6 -0.000000131 0.000000531 0.000000320 21 6 -0.000000052 -0.000000202 -0.000000073 22 6 0.000000050 -0.000000068 -0.000000138 23 6 -0.000000109 -0.000000267 -0.000000309 24 6 0.000000549 -0.000000287 0.000000046 25 6 0.000001265 -0.000000374 0.000000249 26 6 0.000001216 -0.000000474 0.000000113 27 6 0.000001831 -0.000000504 0.000000373 28 6 0.000002487 -0.000000515 0.000000642 29 6 0.000002494 -0.000000389 0.000000759 30 6 0.000001906 -0.000000342 0.000000541 31 6 0.000003093 -0.000000572 0.000000850 32 1 -0.000001864 -0.000000085 -0.000000842 33 1 -0.000002255 -0.000000425 -0.000001246 34 1 -0.000001774 0.000001061 0.000000079 35 1 -0.000000707 0.000001974 0.000001168 36 1 0.000000469 -0.000000154 0.000000083 37 1 -0.000000277 -0.000000314 -0.000000353 38 1 0.000000717 -0.000000506 -0.000000093 39 1 0.000001795 -0.000000618 0.000000279 40 1 0.000003027 -0.000000374 0.000000981 41 1 0.000001919 -0.000000249 0.000000610 42 1 -0.000000201 -0.000000769 -0.000000668 43 1 -0.000000785 -0.000000976 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000024 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 DE= -1.09D-11 DEPred=-7.05D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00346 0.00528 0.00625 0.01012 Eigenvalues --- 0.01194 0.01335 0.01503 0.01615 0.01840 Eigenvalues --- 0.01871 0.01880 0.01948 0.02081 0.02118 Eigenvalues --- 0.02123 0.02164 0.02183 0.02188 0.02202 Eigenvalues --- 0.02225 0.02228 0.02253 0.02256 0.02268 Eigenvalues --- 0.02286 0.02368 0.02479 0.02493 0.02512 Eigenvalues --- 0.02627 0.03677 0.04663 0.05068 0.05378 Eigenvalues --- 0.05545 0.06416 0.06547 0.07205 0.07589 Eigenvalues --- 0.07916 0.08273 0.09192 0.11907 0.12796 Eigenvalues --- 0.14770 0.15728 0.15879 0.15968 0.15988 Eigenvalues --- 0.16004 0.16007 0.16014 0.16052 0.16108 Eigenvalues --- 0.16139 0.16985 0.19809 0.21919 0.22047 Eigenvalues --- 0.22788 0.23032 0.23198 0.23658 0.23741 Eigenvalues --- 0.23876 0.24181 0.24501 0.24893 0.25046 Eigenvalues --- 0.25083 0.25480 0.25841 0.26395 0.26852 Eigenvalues --- 0.28071 0.29096 0.33025 0.33790 0.34736 Eigenvalues --- 0.34912 0.35450 0.35497 0.35801 0.35845 Eigenvalues --- 0.35874 0.35900 0.35952 0.36138 0.36223 Eigenvalues --- 0.36366 0.36483 0.36835 0.38544 0.40396 Eigenvalues --- 0.41141 0.41459 0.42197 0.42342 0.42977 Eigenvalues --- 0.44122 0.45324 0.45596 0.46253 0.46596 Eigenvalues --- 0.46973 0.47246 0.47380 0.48282 0.49600 Eigenvalues --- 0.50418 0.52169 0.52523 0.52868 0.53395 Eigenvalues --- 0.54315 0.54843 0.55763 0.56765 0.57316 Eigenvalues --- 0.60695 0.66960 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.18568826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02754079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 -0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 -0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A3 1.78873 0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85095 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A32 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 -0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A48 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 -0.00000 -0.00000 1.95136 A50 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23107 A52 1.99504 -0.00000 0.00000 0.00000 0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A60 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08217 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13582 D5 -2.85000 0.00000 0.00000 -0.00000 -0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 -0.00000 -0.00000 -0.77127 D7 1.30460 0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 -0.00000 -0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 0.00000 0.00000 0.00000 0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 0.00000 0.00000 0.00000 0.00000 3.02830 D19 -0.11609 0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 0.00000 0.00000 1.75465 D21 -0.35309 0.00000 0.00000 0.00000 0.00000 -0.35308 D22 -2.44539 0.00000 0.00000 0.00000 0.00000 -2.44539 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24485 D24 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 D25 0.83829 0.00000 0.00000 0.00000 0.00000 0.83829 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08186 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 0.00000 0.00000 -0.00000 -0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 -0.00000 -0.00000 -2.94139 D33 -2.99287 0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 -0.00000 -0.00000 -0.86315 D36 -0.88918 0.00000 0.00000 -0.00000 -0.00000 -0.88919 D37 -2.98866 0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 -0.00000 0.00000 -0.00000 -0.00000 1.24054 D39 -0.06796 0.00000 0.00000 -0.00000 -0.00000 -0.06796 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95860 -0.00000 0.00000 -0.00000 -0.00000 1.95859 D42 -1.09424 0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 -0.00000 -0.00000 -2.20631 D44 1.02404 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99603 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04701 D71 0.09019 0.00000 0.00000 -0.00000 -0.00000 0.09019 D72 -3.11020 -0.00000 0.00000 -0.00001 -0.00001 -3.11021 D73 -3.06575 0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D76 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13089 -0.00000 0.00000 0.00001 0.00001 -3.13088 D78 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D79 -3.08292 0.00000 0.00000 0.00006 0.00006 -3.08286 D80 0.05960 0.00000 0.00000 0.00006 0.00006 0.05966 D81 0.06967 0.00000 0.00000 0.00006 0.00006 0.06973 D82 -3.07100 0.00000 0.00000 0.00006 0.00006 -3.07094 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00001 -0.00001 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14038 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.023341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234550 5.339242 7.762821 2 9 0 -0.205379 7.360611 1.438991 3 9 0 3.014103 10.099902 4.844395 4 8 0 2.772652 5.895585 5.090520 5 1 0 1.828418 5.707032 5.027914 6 7 0 4.863596 6.233792 1.515671 7 7 0 4.814778 8.237673 2.555547 8 7 0 4.708163 7.232046 3.451990 9 7 0 1.910315 7.712385 8.767077 10 7 0 -0.147519 9.180612 15.916538 11 6 0 4.909353 7.586593 1.414657 12 6 0 4.727063 6.049493 2.812884 13 6 0 4.453256 7.510475 4.840397 14 6 0 2.961323 7.288549 5.176004 15 6 0 2.067517 8.055137 4.155629 16 6 0 1.279254 7.344922 3.251172 17 6 0 0.549939 8.053059 2.313608 18 6 0 0.528573 9.445552 2.292487 19 6 0 1.344452 10.141799 3.162642 20 6 0 2.109337 9.440848 4.048455 21 6 0 2.608439 7.816492 6.502835 22 6 0 2.242753 7.100837 7.623241 23 6 0 1.787140 5.499172 9.375396 24 6 0 1.659699 6.842564 9.748998 25 6 0 1.274806 7.322415 11.081729 26 6 0 1.074069 6.440066 12.146255 27 6 0 0.708130 6.913920 13.392120 28 6 0 0.538682 8.287165 13.587779 29 6 0 0.739202 9.178499 12.529516 30 6 0 1.104562 8.694545 11.288343 31 6 0 0.160044 8.780457 14.873294 32 1 0 5.021938 8.105078 0.477130 33 1 0 4.642244 5.110018 3.330444 34 1 0 1.262776 6.266348 3.217898 35 1 0 -0.169668 9.935220 1.620816 36 1 0 2.621438 8.890271 6.623832 37 1 0 1.628314 4.625703 9.985655 38 1 0 1.205959 5.376107 12.013729 39 1 0 0.554509 6.228959 14.212696 40 1 0 0.607406 10.239042 12.685558 41 1 0 1.261284 9.373133 10.463302 42 1 0 4.733543 8.540412 5.025243 43 1 0 5.043988 6.844275 5.465790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073190 0.000000 3 F 5.638155 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789252 4.444213 4.553771 0.964909 0.000000 6 N 6.836591 5.193275 5.426586 4.155234 4.671791 7 N 6.494165 5.217079 3.456755 4.010205 4.629804 8 N 5.318339 5.311458 3.610157 2.866550 3.619687 9 N 2.597204 7.635493 4.722925 4.190640 4.243759 10 N 9.322740 14.591612 11.551333 11.684240 11.598803 11 C 7.245988 5.119779 4.655298 4.575693 5.106911 12 C 5.587393 5.285414 4.844284 3.005169 3.664121 13 C 4.263504 5.770174 2.962484 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518387 3.609508 2.356159 2.456604 2.516276 16 C 5.028948 2.342730 3.624634 2.777412 2.478120 17 C 6.316379 1.347199 4.082470 4.160095 3.808649 18 C 7.049588 2.369414 3.621915 5.046499 4.811309 19 C 6.709581 3.620491 2.370187 4.877171 4.835351 20 C 5.534922 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811017 2.851131 2.389871 2.689543 22 C 1.767135 6.656259 4.160692 2.854488 2.974909 23 C 1.681116 8.391759 6.572832 4.414582 4.352644 24 C 2.556429 8.532474 6.041506 4.882300 4.858655 25 C 3.983621 9.755758 7.045844 6.338294 6.290041 26 C 4.666157 10.822657 8.394956 7.277708 7.195634 27 C 6.041405 11.996306 9.409123 8.614861 8.524762 28 C 6.745099 12.206768 9.266093 9.105695 9.032818 29 C 6.300583 11.278152 8.067542 8.381593 8.337356 30 C 4.996422 10.025222 6.866282 7.002122 6.974394 31 C 8.167274 13.514067 10.510252 10.528574 10.448010 32 H 8.276513 5.366959 5.204203 5.587890 6.054653 33 H 5.049307 5.669410 5.462768 2.685211 3.339977 34 H 4.739219 2.552920 4.517607 2.433907 1.977105 35 H 8.039123 2.581268 4.533760 6.083974 5.786038 36 H 3.749238 6.100273 2.187187 3.367796 3.648128 37 H 2.411981 9.159019 7.636741 5.185022 5.078239 38 H 4.373737 10.851508 8.773994 7.117247 7.021294 39 H 6.724212 12.846230 10.430669 9.393902 9.287382 40 H 7.133652 11.637494 8.203376 9.013241 8.981620 41 H 4.950972 9.361599 5.930656 6.576045 6.580682 42 H 4.897631 6.216597 2.328345 3.293093 4.058053 43 H 3.928666 6.636080 3.886601 2.489941 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025681 0.000000 10 N 15.529971 14.283893 13.518118 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317333 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438810 4.682535 12.109393 14 C 4.257838 3.347077 2.454968 3.765642 11.340365 15 C 4.254965 3.184497 2.854049 4.626839 12.020485 16 C 4.134498 3.712253 3.436638 5.564034 12.876993 17 C 4.749112 4.275683 4.388713 6.604086 13.667390 18 C 5.450804 4.460911 4.869603 6.843493 13.643389 19 C 5.510844 4.004675 4.457010 6.134488 12.876790 20 C 4.928097 3.315994 3.462438 5.029174 12.083564 21 C 5.697585 4.541630 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847143 1.338980 8.877930 23 C 8.472280 7.948353 6.828028 2.298594 7.751287 24 C 8.855689 7.977881 7.006935 1.335502 6.838937 25 C 10.274920 9.277116 8.367140 2.431782 5.371339 26 C 11.287709 10.450166 9.456432 3.706339 4.818497 27 C 12.600814 11.663970 10.719499 4.844979 3.498959 28 C 12.986801 11.832058 11.010544 5.044890 2.586936 29 C 12.123807 10.815523 10.096673 4.204395 3.501171 30 C 10.755963 9.499271 8.748329 2.823235 4.819145 31 C 14.388711 13.179076 12.390688 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317334 33 H 2.145988 3.226834 2.126528 6.617607 14.068451 34 H 3.983031 4.116011 3.585814 5.770937 13.104859 35 H 6.248629 5.347905 5.869717 7.767649 14.315642 36 H 6.178791 4.667715 4.143032 2.546882 9.700815 37 H 9.208346 8.854738 7.679015 3.330475 7.686101 38 H 11.150029 10.519949 9.434687 4.061411 5.615877 39 H 13.408307 12.572746 11.578075 5.804613 3.479681 40 H 12.606489 11.150094 10.541206 4.841081 3.482731 41 H 10.143580 8.743522 8.100847 2.460997 5.635564 42 H 4.201726 2.489507 2.046360 4.759997 11.952194 43 H 4.001083 3.234750 2.078108 4.633791 11.900771 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075391 3.709127 3.553496 2.556856 1.394205 17 C 4.475510 4.659605 4.681341 3.820021 2.386649 18 C 4.839168 5.425067 5.063547 4.345757 2.787992 19 C 4.721552 5.320842 4.404928 3.848238 2.421364 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774454 5.515130 3.577478 2.557449 3.600795 23 C 8.802210 7.211974 5.632027 4.713329 5.818722 24 C 8.976362 7.625442 5.687216 4.775500 5.737807 25 C 10.331118 9.050537 7.006578 6.141911 7.009717 26 C 11.453869 10.030390 8.120359 7.270904 8.212520 27 C 12.710720 11.349859 9.354882 8.527708 9.405481 28 C 12.952933 11.774892 9.614771 8.810470 9.558066 29 C 11.977663 10.959319 8.700520 7.910997 8.552680 30 C 10.639251 9.589172 7.361506 6.541030 7.225768 31 C 14.321877 13.182160 10.986516 10.203450 10.910219 32 H 1.077245 3.125400 4.440163 5.195408 4.718310 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276944 3.494617 3.789396 2.786420 2.174101 35 H 5.599554 6.363794 6.133231 5.426540 3.868460 36 H 5.836920 5.198750 2.905173 2.185690 2.663888 37 H 9.643345 7.942171 6.540328 5.656890 6.778135 38 H 11.442976 9.874572 8.158257 7.313906 8.346808 39 H 13.586672 12.140764 10.231447 9.411551 10.332895 40 H 12.352144 11.488847 9.153261 8.404745 8.925304 41 H 9.918574 9.032559 6.728688 5.932213 6.494140 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120781 2.787477 1.088072 2.149150 3.470170 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544351 4.673651 4.970584 4.261643 2.985233 22 C 4.483625 5.653720 6.070670 5.472781 4.274640 23 C 6.416452 7.610641 8.205212 7.768414 6.634524 24 C 6.528311 7.614584 7.978380 7.373223 6.280879 25 C 7.830591 8.828319 9.072780 8.406290 7.392641 26 C 8.943342 9.977846 10.316358 9.720146 8.697749 27 C 10.166159 11.138048 11.386099 10.745526 9.780226 28 C 10.405850 11.276608 11.354540 10.619436 9.736357 29 C 9.473190 10.279456 10.242677 9.435709 8.595027 30 C 8.151571 9.014709 9.045507 8.257064 7.347279 31 C 11.763805 12.586773 12.603764 11.848858 11.018757 32 H 4.720257 4.834680 5.028193 4.988398 4.798113 33 H 4.038661 5.142218 6.066012 6.018505 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854901 4.842413 3.895748 2.682899 37 H 7.271125 8.471716 9.144682 8.778462 7.659461 38 H 8.981314 10.084086 10.560387 10.053493 8.987980 39 H 11.041994 12.038092 12.346600 11.748958 10.772442 40 H 9.891156 10.599962 10.423616 9.551891 8.802980 41 H 7.491914 8.286503 8.203921 7.341484 6.471015 42 H 4.063082 5.009293 5.095979 4.185649 2.941319 43 H 4.396407 5.620844 6.101267 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417222 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549171 1.467846 0.000000 26 C 6.008080 4.718061 3.011878 2.500361 1.397158 27 C 7.203337 5.972435 4.393159 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455230 5.536143 4.958235 3.746356 2.414127 30 C 5.092515 4.155521 3.786250 2.471355 1.398003 31 C 8.774307 7.728006 6.606145 5.680035 4.212428 32 H 6.497490 7.732998 9.820071 9.943145 11.274355 33 H 4.639550 5.305565 6.696604 7.286640 8.735946 34 H 3.873572 4.589528 6.227222 6.568473 7.934435 35 H 6.003415 7.062762 9.145552 8.886982 9.920792 36 H 1.080653 2.084297 4.445976 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932337 38 H 6.188084 4.829702 2.704388 2.735942 2.159046 39 H 8.135161 6.857934 5.044942 4.639241 3.393734 40 H 6.935341 6.176549 5.900450 4.611591 3.394762 41 H 4.463548 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876339 6.070771 5.886007 7.080071 43 H 2.820029 3.545044 5.263210 5.458873 6.780422 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430865 13.668386 13.857195 12.835656 11.514149 33 H 9.603094 10.953020 11.495495 10.789309 9.417652 34 H 8.932040 10.209886 10.589733 9.770413 8.429309 35 H 11.160101 12.184514 12.100663 10.972621 9.829751 36 H 6.236586 7.305918 7.293708 6.205078 4.908858 37 H 2.875289 4.205553 5.250609 5.290529 4.304275 38 H 1.080262 2.124303 3.375967 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277199 9.426244 9.538240 8.525024 7.240144 43 H 7.781533 9.035000 9.399278 8.595115 7.269436 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915093 4.154028 0.000000 34 H 11.974348 5.002403 3.573594 0.000000 35 H 13.306779 5.622296 7.025660 4.250081 0.000000 36 H 8.609538 6.645364 5.405587 4.509026 5.823432 37 H 6.580791 10.678707 7.321897 6.973369 10.069471 38 H 4.567346 12.453999 9.342285 8.840950 11.431994 39 H 2.664983 14.565147 11.678399 11.017650 13.145959 40 H 2.667169 13.156277 11.406356 10.288265 11.096156 41 H 4.583888 10.745888 8.971215 7.883400 8.975139 42 H 10.860876 4.577992 3.827307 4.525934 6.130015 43 H 10.775103 5.145564 2.780062 4.436730 7.177741 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588165 2.203309 0.000000 39 H 8.303351 4.646650 2.446876 0.000000 40 H 6.528402 6.311997 4.945479 4.291354 0.000000 41 H 4.101793 4.785494 4.287552 4.944019 2.473010 42 H 2.671868 7.040816 8.443673 10.354537 8.865145 43 H 3.375782 6.084248 7.730556 9.851010 9.128678 41 42 43 41 H 0.000000 42 H 6.505575 0.000000 43 H 6.758632 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354714 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601355777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249343005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000059 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2340 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2961 851. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000718 -0.000000190 -0.000000422 2 9 -0.000001877 0.000002010 0.000000720 3 9 0.000000398 -0.000000033 0.000000150 4 8 -0.000001328 0.000000030 -0.000000506 5 1 -0.000001434 0.000000484 -0.000000221 6 7 -0.000002333 -0.000000163 -0.000001150 7 7 -0.000001147 -0.000000380 -0.000000774 8 7 -0.000001269 -0.000000512 -0.000000892 9 7 0.000000646 -0.000000225 0.000000109 10 7 0.000003638 -0.000000622 0.000001030 11 6 -0.000001782 -0.000000189 -0.000000935 12 6 -0.000002020 -0.000000368 -0.000001058 13 6 -0.000000733 -0.000000626 -0.000000730 14 6 -0.000000689 0.000000004 -0.000000344 15 6 -0.000000655 0.000000490 0.000000176 16 6 -0.000001300 0.000001055 0.000000219 17 6 -0.000001303 0.000001534 0.000000605 18 6 -0.000000690 0.000001533 0.000000876 19 6 -0.000000121 0.000001047 0.000000722 20 6 -0.000000095 0.000000589 0.000000381 21 6 -0.000000025 -0.000000093 -0.000000164 22 6 0.000000001 -0.000000209 -0.000000050 23 6 -0.000000069 -0.000000264 -0.000000290 24 6 0.000000607 -0.000000295 0.000000084 25 6 0.000001232 -0.000000353 0.000000211 26 6 0.000001210 -0.000000467 0.000000117 27 6 0.000001809 -0.000000566 0.000000351 28 6 0.000002501 -0.000000514 0.000000622 29 6 0.000002537 -0.000000367 0.000000735 30 6 0.000001914 -0.000000367 0.000000527 31 6 0.000003066 -0.000000543 0.000000939 32 1 -0.000001870 -0.000000082 -0.000000844 33 1 -0.000002244 -0.000000432 -0.000001246 34 1 -0.000001784 0.000001045 0.000000057 35 1 -0.000000713 0.000001969 0.000001186 36 1 0.000000463 -0.000000128 0.000000093 37 1 -0.000000284 -0.000000324 -0.000000379 38 1 0.000000683 -0.000000497 -0.000000077 39 1 0.000001783 -0.000000622 0.000000285 40 1 0.000003033 -0.000000358 0.000000990 41 1 0.000001937 -0.000000244 0.000000624 42 1 -0.000000186 -0.000000763 -0.000000666 43 1 -0.000000789 -0.000000996 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 54 DE= 1.23D-11 DEPred=-1.02D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00330 0.00526 0.00624 0.01017 Eigenvalues --- 0.01192 0.01336 0.01505 0.01614 0.01840 Eigenvalues --- 0.01869 0.01883 0.01949 0.02082 0.02118 Eigenvalues --- 0.02123 0.02168 0.02183 0.02188 0.02201 Eigenvalues --- 0.02225 0.02228 0.02253 0.02257 0.02269 Eigenvalues --- 0.02286 0.02366 0.02479 0.02494 0.02513 Eigenvalues --- 0.02628 0.03678 0.04673 0.05082 0.05380 Eigenvalues --- 0.05544 0.06422 0.06575 0.07211 0.07567 Eigenvalues --- 0.07923 0.08273 0.09193 0.11900 0.12796 Eigenvalues --- 0.14762 0.15727 0.15890 0.15967 0.15989 Eigenvalues --- 0.16005 0.16007 0.16014 0.16053 0.16106 Eigenvalues --- 0.16141 0.16996 0.19797 0.21928 0.22050 Eigenvalues --- 0.22794 0.23027 0.23204 0.23661 0.23745 Eigenvalues --- 0.23886 0.24196 0.24522 0.24898 0.25040 Eigenvalues --- 0.25090 0.25488 0.25842 0.26400 0.26854 Eigenvalues --- 0.28094 0.29100 0.33037 0.33884 0.34748 Eigenvalues --- 0.34909 0.35447 0.35496 0.35804 0.35845 Eigenvalues --- 0.35874 0.35899 0.35953 0.36134 0.36228 Eigenvalues --- 0.36365 0.36491 0.36838 0.38512 0.40417 Eigenvalues --- 0.41131 0.41473 0.42273 0.42389 0.42977 Eigenvalues --- 0.44128 0.45322 0.45612 0.46254 0.46603 Eigenvalues --- 0.46961 0.47246 0.47386 0.48261 0.49617 Eigenvalues --- 0.50441 0.52174 0.52532 0.52917 0.53329 Eigenvalues --- 0.54214 0.54812 0.55795 0.56783 0.57311 Eigenvalues --- 0.60711 0.67062 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.71099812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02739031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03581 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 -0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 -0.00000 0.00000 0.00000 0.00000 2.64184 R38 2.61208 0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 0.00000 0.00000 -0.00000 -0.00000 1.94985 A23 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96781 0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 0.00000 0.00000 0.00000 0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23107 0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 -0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 -0.00000 -0.00000 1.30460 D8 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 -0.00000 0.00000 -0.00000 -0.00000 -0.01311 D13 -3.03776 -0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11608 0.00000 0.00000 -0.00000 -0.00000 -0.11609 D20 1.75465 -0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35308 -0.00000 0.00000 -0.00000 -0.00000 -0.35309 D22 -2.44539 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 -0.00000 -0.00000 -1.24485 D24 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 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0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 -0.00000 0.00000 -0.00000 -0.00000 3.04673 D69 3.04319 -0.00000 0.00000 -0.00000 -0.00000 3.04319 D70 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 -0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 -0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 0.00000 0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08286 -0.00000 0.00000 -0.00004 -0.00004 -3.08290 D80 0.05966 -0.00000 0.00000 -0.00004 -0.00004 0.05962 D81 0.06973 -0.00000 0.00000 -0.00004 -0.00004 0.06969 D82 -3.07094 -0.00000 0.00000 -0.00004 -0.00004 -3.07098 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.668694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234565 5.339242 7.762823 2 9 0 -0.205387 7.360592 1.439003 3 9 0 3.014095 10.099902 4.844392 4 8 0 2.772666 5.895584 5.090522 5 1 0 1.828433 5.707026 5.027918 6 7 0 4.863598 6.233802 1.515667 7 7 0 4.814771 8.237683 2.555542 8 7 0 4.708165 7.232056 3.451986 9 7 0 1.910320 7.712384 8.767077 10 7 0 -0.147529 9.180616 15.916533 11 6 0 4.909347 7.586603 1.414652 12 6 0 4.727071 6.049502 2.812880 13 6 0 4.453261 7.510483 4.840394 14 6 0 2.961330 7.288550 5.176004 15 6 0 2.067517 8.055132 4.155632 16 6 0 1.279254 7.344913 3.251178 17 6 0 0.549931 8.053045 2.313616 18 6 0 0.528557 9.445538 2.292496 19 6 0 1.344436 10.141789 3.162647 20 6 0 2.109329 9.440843 4.048457 21 6 0 2.608445 7.816492 6.502835 22 6 0 2.242761 7.100836 7.623242 23 6 0 1.787151 5.499172 9.375397 24 6 0 1.659704 6.842563 9.748998 25 6 0 1.274807 7.322415 11.081728 26 6 0 1.074026 6.440063 12.146243 27 6 0 0.708084 6.913918 13.392108 28 6 0 0.538678 8.287167 13.587776 29 6 0 0.739242 9.178504 12.529524 30 6 0 1.104605 8.694549 11.288351 31 6 0 0.160036 8.780460 14.873290 32 1 0 5.021925 8.105088 0.477125 33 1 0 4.642259 5.110027 3.330442 34 1 0 1.262780 6.266338 3.217906 35 1 0 -0.169690 9.935201 1.620828 36 1 0 2.621440 8.890271 6.623832 37 1 0 1.628331 4.625702 9.985657 38 1 0 1.205880 5.376101 12.013710 39 1 0 0.554428 6.228955 14.212675 40 1 0 0.607479 10.239050 12.685573 41 1 0 1.261360 9.373139 10.463319 42 1 0 4.733543 8.540422 5.025238 43 1 0 5.043997 6.844286 5.465785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073184 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789250 4.444211 4.553772 0.964909 0.000000 6 N 6.836594 5.193278 5.426583 4.155235 4.671791 7 N 6.494167 5.217081 3.456751 4.010204 4.629803 8 N 5.318342 5.311461 3.610154 2.866551 3.619687 9 N 2.597204 7.635486 4.722925 4.190640 4.243757 10 N 9.322741 14.591597 11.551331 11.684241 11.598801 11 C 7.245990 5.119782 4.655295 4.575693 5.106910 12 C 5.587396 5.285417 4.844282 3.005169 3.664121 13 C 4.263507 5.770176 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518384 3.609508 2.356159 2.456604 2.516276 16 C 5.028944 2.342730 3.624634 2.777412 2.478119 17 C 6.316374 1.347199 4.082469 4.160095 3.808648 18 C 7.049583 2.369414 3.621915 5.046499 4.811308 19 C 6.709577 3.620491 2.370187 4.877171 4.835350 20 C 5.534920 4.061354 1.373490 3.754301 3.870353 21 C 2.804304 5.811015 2.851131 2.389871 2.689543 22 C 1.767135 6.656254 4.160692 2.854488 2.974908 23 C 1.681116 8.391749 6.572832 4.414583 4.352641 24 C 2.556429 8.532464 6.041506 4.882300 4.858653 25 C 3.983621 9.755746 7.045844 6.338294 6.290039 26 C 4.666158 10.822628 8.394958 7.277708 7.195626 27 C 6.041406 11.996277 9.409124 8.614861 8.524754 28 C 6.745100 12.206755 9.266092 9.105696 9.032816 29 C 6.300583 11.278155 8.067538 8.381594 8.337360 30 C 4.996423 10.025227 6.866279 7.002122 6.974399 31 C 8.167275 13.514053 10.510250 10.528575 10.448008 32 H 8.276514 5.366961 5.204199 5.587889 6.054652 33 H 5.049311 5.669414 5.462766 2.685212 3.339978 34 H 4.739214 2.552920 4.517607 2.433907 1.977104 35 H 8.039117 2.581268 4.533760 6.083974 5.786037 36 H 3.749238 6.100271 2.187188 3.367797 3.648129 37 H 2.411980 9.159009 7.636741 5.185022 5.078236 38 H 4.373738 10.851466 8.773999 7.117248 7.021280 39 H 6.724213 12.846191 10.430672 9.393902 9.287371 40 H 7.133652 11.637509 8.203370 9.013242 8.981628 41 H 4.950973 9.361622 5.930649 6.576046 6.580694 42 H 4.897634 6.216599 2.328344 3.293093 4.058054 43 H 3.928671 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968125 6.877132 6.025683 0.000000 10 N 15.529972 14.283893 13.518120 7.583215 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440771 12 C 1.317334 2.205005 1.344339 6.793506 14.327293 13 C 3.584983 2.424883 1.438810 4.682537 12.109395 14 C 4.257838 3.347076 2.454967 3.765642 11.340364 15 C 4.254965 3.184497 2.854049 4.626836 12.020479 16 C 4.134500 3.712254 3.436640 5.564029 12.876984 17 C 4.749115 4.275684 4.388715 6.604079 13.667377 18 C 5.450806 4.460912 4.869604 6.843486 13.643374 19 C 5.510845 4.004675 4.457010 6.134483 12.876779 20 C 4.928097 3.315992 3.462437 5.029170 12.083557 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702463 5.795622 4.847145 1.338980 8.877930 23 C 8.472282 7.948355 6.828031 2.298594 7.751288 24 C 8.855692 7.977883 7.006939 1.335502 6.838937 25 C 10.274922 9.277117 8.367143 2.431781 5.371340 26 C 11.287717 10.450175 9.456444 3.706339 4.818497 27 C 12.600821 11.663978 10.719509 4.844979 3.498959 28 C 12.986803 11.832058 11.010546 5.044890 2.586936 29 C 12.123803 10.815516 10.096668 4.204394 3.501171 30 C 10.755959 9.499264 8.748323 2.823233 4.819145 31 C 14.388712 13.179077 12.390690 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317332 33 H 2.145989 3.226834 2.126528 6.617610 14.068456 34 H 3.983034 4.116013 3.585816 5.770933 13.104851 35 H 6.248632 5.347907 5.869719 7.767640 14.315623 36 H 6.178790 4.667714 4.143031 2.546883 9.700814 37 H 9.208348 8.854740 7.679018 3.330475 7.686105 38 H 11.150043 10.519966 9.434707 4.061413 5.615877 39 H 13.408318 12.572758 11.578090 5.804614 3.479681 40 H 12.606481 11.150081 10.541194 4.841079 3.482732 41 H 10.143571 8.743507 8.100833 2.460994 5.635564 42 H 4.201726 2.489508 2.046360 4.759999 11.952197 43 H 4.001083 3.234750 2.078108 4.633796 11.900778 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246337 3.199599 1.545234 0.000000 15 C 3.975989 3.591485 2.541125 1.558111 0.000000 16 C 4.075392 3.709129 3.553497 2.556856 1.394205 17 C 4.475512 4.659608 4.681342 3.820021 2.386649 18 C 4.839170 5.425069 5.063548 4.345757 2.787992 19 C 4.721552 5.320843 4.404929 3.848238 2.421364 20 C 4.267931 4.458746 3.138068 2.574808 1.390478 21 C 5.588972 4.607233 2.502139 1.470963 2.420520 22 C 6.774455 5.515132 3.577480 2.557450 3.600793 23 C 8.802212 7.211978 5.632031 4.713329 5.818719 24 C 8.976364 7.625446 5.687220 4.775501 5.737803 25 C 10.331120 9.050540 7.006582 6.141911 7.009712 26 C 11.453877 10.030401 8.120373 7.270906 8.212511 27 C 12.710726 11.349869 9.354894 8.527709 9.405472 28 C 12.952933 11.774896 9.614775 8.810470 9.558061 29 C 11.977658 10.959315 8.700514 7.910995 8.552680 30 C 10.639245 9.589168 7.361499 6.541028 7.225769 31 C 14.321877 13.182163 10.986519 10.203449 10.910214 32 H 1.077245 3.125400 4.440164 5.195407 4.718309 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276946 3.494620 3.789397 2.786420 2.174101 35 H 5.599557 6.363797 6.133232 5.426539 3.868460 36 H 5.836919 5.198750 2.905173 2.185690 2.663887 37 H 9.643346 7.942174 6.540331 5.656890 6.778132 38 H 11.442990 9.874590 8.158280 7.313910 8.346797 39 H 13.586682 12.140778 10.231464 9.411553 10.332883 40 H 12.352134 11.488839 9.153248 8.404742 8.925307 41 H 9.918563 9.032548 6.728670 5.932209 6.494147 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799037 2.390595 1.381154 0.000000 20 C 2.391151 2.714291 2.362680 1.364201 0.000000 21 C 3.544349 4.673649 4.970582 4.261642 2.985232 22 C 4.483621 5.653715 6.070665 5.472778 4.274638 23 C 6.416446 7.610633 8.205203 7.768408 6.634521 24 C 6.528305 7.614576 7.978371 7.373216 6.280876 25 C 7.830583 8.828309 9.072769 8.406282 7.392636 26 C 8.943325 9.977822 10.316335 9.720129 8.697740 27 C 10.166142 11.138025 11.386076 10.745509 9.780217 28 C 10.405842 11.276596 11.354527 10.619425 9.736351 29 C 9.473191 10.279458 10.242677 9.435707 8.595025 30 C 8.151575 9.014713 9.045509 8.257064 7.347278 31 C 11.763797 12.586761 12.603750 11.848847 11.018750 32 H 4.720257 4.834681 5.028194 4.988397 4.798111 33 H 4.038663 5.142221 6.066014 6.018507 5.068259 34 H 1.079213 2.125609 3.391575 3.876705 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945172 4.854900 4.842411 3.895746 2.682898 37 H 7.271119 8.471708 9.144674 8.778456 7.659458 38 H 8.981290 10.084052 10.560355 10.053472 8.987970 39 H 11.041972 12.038061 12.346568 11.748937 10.772431 40 H 9.891164 10.599972 10.423624 9.551895 8.802981 41 H 7.491928 8.286521 8.203937 7.341494 6.471019 42 H 4.063083 5.009295 5.095981 4.185651 2.941320 43 H 4.396408 5.620844 6.101268 5.464863 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781019 2.417221 0.000000 24 C 3.519406 2.219347 1.400186 0.000000 25 C 4.794680 3.598216 2.549172 1.467846 0.000000 26 C 6.008082 4.718062 3.011878 2.500362 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396070 6.315611 5.203435 4.252034 2.784405 29 C 6.455228 5.536142 4.958236 3.746357 2.414127 30 C 5.092512 4.155520 3.786251 2.471355 1.398003 31 C 8.774306 7.728006 6.606147 5.680036 4.212428 32 H 6.497489 7.732998 9.820072 9.943146 11.274355 33 H 4.639551 5.305567 6.696609 7.286645 8.735951 34 H 3.873571 4.589525 6.227216 6.568467 7.934428 35 H 6.003413 7.062756 9.145542 8.886971 9.920779 36 H 1.080653 2.084297 4.445976 3.858071 4.913698 37 H 4.824086 3.476323 1.077307 2.229678 2.932339 38 H 6.188088 4.829704 2.704388 2.735943 2.159046 39 H 8.135163 6.857935 5.044942 4.639241 3.393734 40 H 6.935337 6.176547 5.900452 4.611591 3.394762 41 H 4.463543 3.767299 4.058036 2.659464 2.141981 42 H 2.687640 3.876341 6.070775 5.886010 7.080075 43 H 2.820030 3.545047 5.263217 5.458879 6.780429 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708048 2.445043 1.428024 2.446867 3.708284 32 H 12.430871 13.668390 13.857194 12.835650 11.514143 33 H 9.603106 10.953031 11.495499 10.789307 9.417649 34 H 8.932022 10.209870 10.589725 9.770416 8.429313 35 H 11.160072 12.184485 12.100647 10.972620 9.829754 36 H 6.236589 7.305920 7.293707 6.205074 4.908853 37 H 2.875290 4.205555 5.250613 5.290533 4.304279 38 H 1.080262 2.124303 3.375966 3.865499 3.398308 39 H 2.141189 1.079868 2.151043 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277215 9.426258 9.538243 8.525015 7.240133 43 H 7.781555 9.035020 9.399284 8.595108 7.269427 31 32 33 34 35 31 C 0.000000 32 H 15.209985 0.000000 33 H 12.915097 4.154028 0.000000 34 H 11.974340 5.002404 3.573597 0.000000 35 H 13.306761 5.622299 7.025663 4.250080 0.000000 36 H 8.609537 6.645363 5.405587 4.509025 5.823429 37 H 6.580795 10.678708 7.321901 6.973362 10.069460 38 H 4.567346 12.454010 9.342304 8.840924 11.431955 39 H 2.664983 14.565155 11.678415 11.017627 13.145920 40 H 2.667169 13.156266 11.406350 10.288274 11.096166 41 H 4.583888 10.745877 8.971206 7.883414 8.975158 42 H 10.860879 4.577993 3.827306 4.525936 6.130018 43 H 10.775110 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588170 2.203307 0.000000 39 H 8.303354 4.646651 2.446875 0.000000 40 H 6.528396 6.312001 4.945478 4.291354 0.000000 41 H 4.101785 4.785498 4.287552 4.944019 2.473010 42 H 2.671867 7.040819 8.443700 10.354558 8.865127 43 H 3.375783 6.084253 7.730591 9.851038 9.128661 41 42 43 41 H 0.000000 42 H 6.505551 0.000000 43 H 6.758608 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354711 0.0584636 0.0556852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602742577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250729809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000037 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3190 992. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000671 -0.000000185 -0.000000536 2 9 -0.000001871 0.000002038 0.000000747 3 9 0.000000381 -0.000000047 0.000000133 4 8 -0.000001290 0.000000043 -0.000000494 5 1 -0.000001453 0.000000497 -0.000000224 6 7 -0.000002326 -0.000000205 -0.000001126 7 7 -0.000001144 -0.000000370 -0.000000742 8 7 -0.000001268 -0.000000495 -0.000000896 9 7 0.000000674 -0.000000045 0.000000060 10 7 0.000003615 -0.000000603 0.000001090 11 6 -0.000001797 -0.000000193 -0.000000893 12 6 -0.000002023 -0.000000359 -0.000001115 13 6 -0.000000712 -0.000000642 -0.000000760 14 6 -0.000000663 -0.000000033 -0.000000384 15 6 -0.000000762 0.000000716 0.000000036 16 6 -0.000001319 0.000001023 0.000000238 17 6 -0.000001266 0.000001627 0.000000609 18 6 -0.000000535 0.000001850 0.000001028 19 6 -0.000000101 0.000000249 0.000000761 20 6 -0.000000244 0.000000870 0.000000211 21 6 0.000000007 -0.000000102 -0.000000203 22 6 0.000000026 -0.000000237 -0.000000121 23 6 -0.000000139 -0.000000324 -0.000000179 24 6 0.000000543 -0.000000412 0.000000162 25 6 0.000001256 -0.000000339 0.000000255 26 6 0.000001194 -0.000000493 0.000000219 27 6 0.000001812 -0.000000372 0.000000402 28 6 0.000002461 -0.000000475 0.000000716 29 6 0.000002471 -0.000000482 0.000000877 30 6 0.000001888 -0.000000270 0.000000582 31 6 0.000003176 -0.000000664 0.000000612 32 1 -0.000001866 -0.000000083 -0.000000837 33 1 -0.000002248 -0.000000435 -0.000001248 34 1 -0.000001775 0.000001053 0.000000061 35 1 -0.000000696 0.000001929 0.000001197 36 1 0.000000470 -0.000000092 0.000000100 37 1 -0.000000296 -0.000000384 -0.000000307 38 1 0.000000726 -0.000000543 -0.000000109 39 1 0.000001807 -0.000000618 0.000000255 40 1 0.000003026 -0.000000391 0.000000960 41 1 0.000001920 -0.000000240 0.000000581 42 1 -0.000000206 -0.000000767 -0.000000657 43 1 -0.000000784 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000064 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 55 DE= -3.05D-11 DEPred=-3.67D-12 R= 8.30D+00 Trust test= 8.30D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00356 0.00536 0.00623 0.00994 Eigenvalues --- 0.01192 0.01337 0.01504 0.01613 0.01840 Eigenvalues --- 0.01870 0.01880 0.01957 0.02081 0.02119 Eigenvalues --- 0.02123 0.02152 0.02183 0.02188 0.02203 Eigenvalues --- 0.02225 0.02228 0.02253 0.02256 0.02268 Eigenvalues --- 0.02286 0.02370 0.02478 0.02493 0.02513 Eigenvalues --- 0.02628 0.03671 0.04662 0.05079 0.05376 Eigenvalues --- 0.05547 0.06416 0.06551 0.07205 0.07583 Eigenvalues --- 0.07919 0.08273 0.09185 0.11909 0.12792 Eigenvalues --- 0.14739 0.15725 0.15877 0.15967 0.15988 Eigenvalues --- 0.16005 0.16007 0.16015 0.16051 0.16108 Eigenvalues --- 0.16126 0.16988 0.19790 0.21915 0.22048 Eigenvalues --- 0.22746 0.23026 0.23210 0.23660 0.23736 Eigenvalues --- 0.23878 0.24197 0.24508 0.24901 0.25045 Eigenvalues --- 0.25085 0.25490 0.25841 0.26407 0.26866 Eigenvalues --- 0.28083 0.29098 0.32986 0.33788 0.34686 Eigenvalues --- 0.34911 0.35450 0.35495 0.35798 0.35844 Eigenvalues --- 0.35875 0.35902 0.35951 0.36140 0.36222 Eigenvalues --- 0.36369 0.36479 0.36835 0.38540 0.40418 Eigenvalues --- 0.41191 0.41474 0.42238 0.42382 0.42978 Eigenvalues --- 0.44053 0.45336 0.45606 0.46264 0.46590 Eigenvalues --- 0.46976 0.47243 0.47418 0.48211 0.49618 Eigenvalues --- 0.50515 0.52207 0.52530 0.52877 0.53365 Eigenvalues --- 0.54300 0.54808 0.55764 0.56712 0.57317 Eigenvalues --- 0.60699 0.66925 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.66072010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07688806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 0.00000 0.00000 0.00000 0.00000 3.33940 R2 3.17685 0.00000 0.00000 0.00000 0.00000 3.17685 R3 2.54584 -0.00000 0.00000 -0.00000 -0.00000 2.54584 R4 2.59552 -0.00000 0.00000 -0.00000 -0.00000 2.59552 R5 1.82341 0.00000 0.00000 0.00000 0.00000 1.82341 R6 2.66126 0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 -0.00000 2.48876 R11 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 R15 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R21 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R22 2.77972 0.00000 0.00000 -0.00000 -0.00000 2.77972 R23 2.63466 0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 -0.00000 0.00000 -0.00000 -0.00000 2.62762 R25 2.61328 0.00000 0.00000 0.00000 0.00000 2.61328 R26 2.03942 0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 -0.00000 0.00000 -0.00000 -0.00000 2.61000 R29 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R30 2.57797 -0.00000 0.00000 -0.00000 -0.00000 2.57797 R31 2.60563 0.00000 0.00000 0.00000 0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03581 0.00000 0.00000 0.00000 0.00000 2.03582 R35 2.77383 0.00000 0.00000 0.00000 0.00000 2.77383 R36 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R37 2.64184 0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 -0.00000 0.00000 -0.00000 -0.00000 2.61208 R39 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R40 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R41 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R42 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R43 2.69857 -0.00000 0.00000 -0.00000 -0.00000 2.69857 R44 2.61043 -0.00000 0.00000 -0.00000 -0.00000 2.61043 R45 2.04097 -0.00000 0.00000 -0.00000 -0.00000 2.04097 R46 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A1 1.55296 0.00000 0.00000 0.00000 0.00000 1.55296 A2 1.90533 -0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 A16 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A19 1.88748 -0.00000 0.00000 -0.00000 -0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 A27 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06538 A30 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A31 2.13855 0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A34 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A36 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 A38 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A39 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A40 2.04130 0.00000 0.00000 0.00000 0.00000 2.04131 A41 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A42 2.14747 -0.00000 0.00000 -0.00000 -0.00000 2.14747 A43 2.22723 0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A45 2.01300 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2.09403 A64 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A67 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A68 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A69 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A70 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A71 2.07860 0.00000 0.00000 -0.00000 -0.00000 2.07860 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D2 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D3 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 0.00000 0.00000 -0.00001 -0.00001 3.13582 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00347 0.00000 0.00000 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0.00792 D27 -3.08187 0.00000 0.00000 0.00000 0.00000 -3.08186 D28 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D29 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 -0.00000 0.00000 0.00000 0.00000 -0.88741 D32 -2.94138 -0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99287 0.00000 0.00000 0.00000 0.00000 -2.99287 D34 1.19083 -0.00000 0.00000 0.00000 0.00000 1.19083 D35 -0.86314 -0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88918 0.00000 0.00000 0.00000 0.00000 -0.88918 D37 -2.98866 -0.00000 0.00000 0.00000 0.00000 -2.98866 D38 1.24055 -0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 0.00000 0.00000 -0.00000 -0.00000 -0.06796 D40 -3.12079 0.00000 0.00000 0.00000 0.00000 -3.12079 D41 1.95859 0.00000 0.00000 -0.00000 -0.00000 1.95859 D42 -1.09424 0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 0.00000 0.00000 -0.00000 -0.00000 -2.20631 D44 1.02404 0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09738 0.00000 0.00000 0.00000 0.00000 0.09738 D46 -3.02965 0.00000 0.00000 0.00000 0.00000 -3.02965 D47 -1.95866 0.00000 0.00000 0.00000 0.00000 -1.95866 D48 1.19749 0.00000 0.00000 -0.00000 -0.00000 1.19749 D49 2.23054 0.00000 0.00000 0.00000 0.00000 2.23054 D50 -0.89650 0.00000 0.00000 0.00000 0.00000 -0.89650 D51 -3.08458 0.00000 0.00000 0.00000 0.00000 -3.08458 D52 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 0.00000 0.00000 0.00000 0.00000 -0.02890 D54 3.04783 -0.00000 0.00000 -0.00000 -0.00000 3.04783 D55 0.04532 0.00000 0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D57 -3.00886 0.00000 0.00000 0.00000 0.00000 -3.00886 D58 0.08277 -0.00000 0.00000 -0.00000 -0.00000 0.08277 D59 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 0.00000 0.00000 0.00000 0.00000 0.05772 D62 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 -0.00000 0.00000 -0.00000 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-3.07098 0.00000 0.00000 0.00007 0.00007 -3.07091 D83 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00001 0.00001 0.00826 D85 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13592 -0.00000 0.00000 -0.00001 -0.00001 3.13591 D94 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14038 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.454811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234542 5.339240 7.762820 2 9 0 -0.205382 7.360626 1.438996 3 9 0 3.014119 10.099900 4.844396 4 8 0 2.772649 5.895583 5.090519 5 1 0 1.828414 5.707035 5.027913 6 7 0 4.863588 6.233788 1.515667 7 7 0 4.814780 8.237667 2.555547 8 7 0 4.708164 7.232039 3.451988 9 7 0 1.910317 7.712385 8.767077 10 7 0 -0.147522 9.180613 15.916537 11 6 0 4.909350 7.586589 1.414655 12 6 0 4.727058 6.049487 2.812880 13 6 0 4.453260 7.510467 4.840396 14 6 0 2.961326 7.288546 5.176004 15 6 0 2.067522 8.055140 4.155631 16 6 0 1.279254 7.344929 3.251175 17 6 0 0.549941 8.053070 2.313612 18 6 0 0.528581 9.445563 2.292493 19 6 0 1.344464 10.141804 3.162647 20 6 0 2.109348 9.440850 4.048458 21 6 0 2.608444 7.816489 6.502836 22 6 0 2.242753 7.100835 7.623241 23 6 0 1.787131 5.499172 9.375395 24 6 0 1.659696 6.842563 9.748998 25 6 0 1.274803 7.322415 11.081728 26 6 0 1.074099 6.440068 12.146263 27 6 0 0.708160 6.913923 13.392128 28 6 0 0.538679 8.287165 13.587778 29 6 0 0.739168 9.178496 12.529507 30 6 0 1.104529 8.694543 11.288334 31 6 0 0.160041 8.780457 14.873293 32 1 0 5.021935 8.105074 0.477129 33 1 0 4.642237 5.110012 3.330439 34 1 0 1.262771 6.266355 3.217900 35 1 0 -0.169659 9.935235 1.620824 36 1 0 2.621449 8.890268 6.623834 37 1 0 1.628298 4.625703 9.985653 38 1 0 1.206016 5.376113 12.013743 39 1 0 0.554564 6.228965 14.212710 40 1 0 0.607347 10.239038 12.685542 41 1 0 1.261226 9.373129 10.463286 42 1 0 4.733551 8.540402 5.025244 43 1 0 5.043988 6.844262 5.465787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073187 0.000000 3 F 5.638157 5.428219 0.000000 4 O 2.782134 4.934434 4.218431 0.000000 5 H 2.789252 4.444212 4.553772 0.964909 0.000000 6 N 6.836593 5.193274 5.426582 4.155234 4.671789 7 N 6.494166 5.217079 3.456751 4.010205 4.629803 8 N 5.318342 5.311460 3.610154 2.866551 3.619687 9 N 2.597204 7.635489 4.722926 4.190640 4.243759 10 N 9.322740 14.591604 11.551336 11.684241 11.598802 11 C 7.245989 5.119779 4.655294 4.575693 5.106909 12 C 5.587396 5.285415 4.844282 3.005169 3.664121 13 C 4.263506 5.770175 2.962483 2.344112 3.190195 14 C 3.319582 4.898823 2.831335 1.408280 1.951051 15 C 4.518386 3.609508 2.356159 2.456604 2.516276 16 C 5.028946 2.342730 3.624634 2.777412 2.478119 17 C 6.316377 1.347199 4.082470 4.160095 3.808649 18 C 7.049586 2.369414 3.621915 5.046499 4.811308 19 C 6.709578 3.620490 2.370186 4.877170 4.835349 20 C 5.534922 4.061355 1.373490 3.754301 3.870353 21 C 2.804305 5.811016 2.851132 2.389871 2.689543 22 C 1.767135 6.656256 4.160693 2.854488 2.974909 23 C 1.681117 8.391755 6.572834 4.414584 4.352644 24 C 2.556429 8.532470 6.041508 4.882300 4.858655 25 C 3.983621 9.755752 7.045846 6.338295 6.290041 26 C 4.666157 10.822664 8.394956 7.277710 7.195640 27 C 6.041406 11.996311 9.409124 8.614862 8.524767 28 C 6.745098 12.206761 9.266096 9.105696 9.032817 29 C 6.300582 11.278132 8.067547 8.381593 8.337351 30 C 4.996422 10.025201 6.866287 7.002121 6.974388 31 C 8.167274 13.514059 10.510254 10.528575 10.448010 32 H 8.276514 5.366957 5.204198 5.587889 6.054651 33 H 5.049310 5.669412 5.462766 2.685212 3.339978 34 H 4.739217 2.552920 4.517607 2.433908 1.977104 35 H 8.039121 2.581269 4.533760 6.083975 5.786038 36 H 3.749238 6.100272 2.187189 3.367796 3.648129 37 H 2.411982 9.159014 7.636743 5.185024 5.078239 38 H 4.373737 10.851527 8.773992 7.117249 7.021305 39 H 6.724212 12.846243 10.430669 9.393904 9.287390 40 H 7.133651 11.637465 8.203382 9.013241 8.981612 41 H 4.950971 9.361566 5.930662 6.576043 6.580671 42 H 4.897632 6.216599 2.328345 3.293093 4.058054 43 H 3.928669 6.636081 3.886602 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025683 0.000000 10 N 15.529972 14.283894 13.518121 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941545 15.440772 12 C 1.317333 2.205005 1.344339 6.793506 14.327292 13 C 3.584983 2.424883 1.438810 4.682537 12.109396 14 C 4.257837 3.347076 2.454968 3.765643 11.340366 15 C 4.254964 3.184496 2.854050 4.626838 12.020483 16 C 4.134497 3.712253 3.436640 5.564031 12.876988 17 C 4.749111 4.275683 4.388714 6.604082 13.667384 18 C 5.450802 4.460910 4.869603 6.843489 13.643383 19 C 5.510840 4.004672 4.457008 6.134485 12.876786 20 C 4.928095 3.315991 3.462437 5.029172 12.083562 21 C 5.697584 4.541629 3.749410 2.371710 9.903229 22 C 6.702462 5.795622 4.847145 1.338980 8.877930 23 C 8.472282 7.948355 6.828031 2.298595 7.751286 24 C 8.855690 7.977882 7.006937 1.335503 6.838937 25 C 10.274921 9.277117 8.367142 2.431782 5.371339 26 C 11.287707 10.450162 9.456429 3.706338 4.818496 27 C 12.600813 11.663967 10.719497 4.844979 3.498959 28 C 12.986803 11.832059 11.010546 5.044890 2.586936 29 C 12.123811 10.815528 10.096681 4.204396 3.501171 30 C 10.755968 9.499277 8.748338 2.823236 4.819145 31 C 14.388712 13.179077 12.390691 6.441282 1.158912 32 H 2.146007 2.092920 3.116156 8.863386 16.317333 33 H 2.145988 3.226834 2.126528 6.617610 14.068455 34 H 3.983031 4.116012 3.585816 5.770935 13.104854 35 H 6.248627 5.347905 5.869718 7.767644 14.315633 36 H 6.178789 4.667713 4.143031 2.546883 9.700816 37 H 9.208349 8.854741 7.679019 3.330475 7.686099 38 H 11.150024 10.519941 9.434678 4.061410 5.615878 39 H 13.408304 12.572740 11.578069 5.804612 3.479680 40 H 12.606495 11.150102 10.541217 4.841082 3.482731 41 H 10.143587 8.743533 8.100861 2.460999 5.635563 42 H 4.201726 2.489508 2.046360 4.759998 11.952197 43 H 4.001083 3.234750 2.078108 4.633795 11.900777 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246336 3.199599 1.545234 0.000000 15 C 3.975988 3.591484 2.541126 1.558112 0.000000 16 C 4.075390 3.709127 3.553497 2.556856 1.394205 17 C 4.475509 4.659605 4.681342 3.820022 2.386649 18 C 4.839166 5.425067 5.063548 4.345758 2.787992 19 C 4.721547 5.320840 4.404928 3.848237 2.421362 20 C 4.267929 4.458745 3.138068 2.574809 1.390478 21 C 5.588971 4.607233 2.502139 1.470963 2.420520 22 C 6.774454 5.515132 3.577480 2.557450 3.600794 23 C 8.802212 7.211977 5.632030 4.713330 5.818722 24 C 8.976362 7.625445 5.687219 4.775501 5.737805 25 C 10.331119 9.050539 7.006580 6.141912 7.009715 26 C 11.453866 10.030389 8.120355 7.270904 8.212523 27 C 12.710717 11.349858 9.354878 8.527707 9.405483 28 C 12.952934 11.774895 9.614774 8.810471 9.558064 29 C 11.977667 10.959325 8.700530 7.910999 8.552675 30 C 10.639255 9.589179 7.361517 6.541031 7.225762 31 C 14.321878 13.182162 10.986519 10.203450 10.910217 32 H 1.077245 3.125400 4.440163 5.195407 4.718308 33 H 3.142453 1.075953 2.842159 3.313244 3.997985 34 H 4.276944 3.494619 3.789397 2.786420 2.174101 35 H 5.599552 6.363794 6.133232 5.426540 3.868460 36 H 5.836918 5.198749 2.905173 2.185690 2.663888 37 H 9.643347 7.942175 6.540331 5.656891 6.778135 38 H 11.442970 9.874566 8.158245 7.313904 8.346814 39 H 13.586667 12.140760 10.231439 9.411550 10.332899 40 H 12.352150 11.488856 9.153276 8.404747 8.925296 41 H 9.918581 9.032569 6.728705 5.932215 6.494129 42 H 3.738584 3.331554 1.083281 2.175007 2.845948 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428013 1.392818 0.000000 19 C 2.799035 2.390594 1.381153 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544350 4.673650 4.970584 4.261642 2.985233 22 C 4.483623 5.653718 6.070668 5.472779 4.274639 23 C 6.416450 7.610638 8.205209 7.768412 6.634524 24 C 6.528308 7.614581 7.978377 7.373220 6.280878 25 C 7.830587 8.828315 9.072776 8.406287 7.392639 26 C 8.943347 9.977852 10.316364 9.720149 8.697751 27 C 10.166162 11.138052 11.386104 10.745529 9.780228 28 C 10.405846 11.276602 11.354535 10.619432 9.736355 29 C 9.473178 10.279441 10.242662 9.435699 8.595022 30 C 8.151559 9.014693 9.045491 8.257053 7.347274 31 C 11.763801 12.586767 12.603758 11.848854 11.018755 32 H 4.720255 4.834677 5.028189 4.988392 4.798109 33 H 4.038662 5.142219 6.066013 6.018504 5.068258 34 H 1.079213 2.125609 3.391574 3.876703 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854901 4.842413 3.895747 2.682899 37 H 7.271123 8.471713 9.144679 8.778459 7.659461 38 H 8.981326 10.084101 10.560401 10.053502 8.987985 39 H 11.042003 12.038103 12.346610 11.748964 10.772446 40 H 9.891138 10.599938 10.423593 9.551876 8.802973 41 H 7.491893 8.286475 8.203894 7.341466 6.471006 42 H 4.063083 5.009295 5.095981 4.185650 2.941320 43 H 4.396408 5.620844 6.101268 5.464861 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378840 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794681 3.598216 2.549170 1.467846 0.000000 26 C 6.008079 4.718060 3.011878 2.500361 1.397158 27 C 7.203337 5.972434 4.393159 3.766021 2.413690 28 C 7.396071 6.315612 5.203433 4.252034 2.784404 29 C 6.455232 5.536144 4.958234 3.746357 2.414126 30 C 5.092517 4.155522 3.786248 2.471355 1.398003 31 C 8.774307 7.728006 6.606144 5.680035 4.212427 32 H 6.497488 7.732998 9.820072 9.943144 11.274354 33 H 4.639551 5.305567 6.696608 7.286643 8.735949 34 H 3.873571 4.589526 6.227220 6.568470 7.934432 35 H 6.003414 7.062759 9.145548 8.886977 9.920787 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824088 3.476324 1.077307 2.229677 2.932336 38 H 6.188081 4.829700 2.704389 2.735942 2.159045 39 H 8.135160 6.857934 5.044942 4.639241 3.393734 40 H 6.935344 6.176549 5.900449 4.611591 3.394762 41 H 4.463551 3.767303 4.058032 2.659464 2.141981 42 H 2.687640 3.876341 6.070773 5.886008 7.080073 43 H 2.820030 3.545047 5.263214 5.458876 6.780426 26 27 28 29 30 26 C 0.000000 27 C 1.382255 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446866 3.708284 32 H 12.430862 13.668383 13.857195 12.835658 11.514151 33 H 9.603093 10.953019 11.495499 10.789317 9.417660 34 H 8.932046 10.209890 10.589729 9.770402 8.429296 35 H 11.160107 12.184519 12.100656 10.972601 9.829731 36 H 6.236585 7.305917 7.293709 6.205081 4.908861 37 H 2.875290 4.205553 5.250607 5.290526 4.304273 38 H 1.080262 2.124304 3.375967 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277192 9.426238 9.538243 8.525035 7.240156 43 H 7.781526 9.034996 9.399283 8.595130 7.269452 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915096 4.154028 0.000000 34 H 11.974344 5.002402 3.573596 0.000000 35 H 13.306771 5.622293 7.025661 4.250081 0.000000 36 H 8.609539 6.645362 5.405587 4.509026 5.823431 37 H 6.580789 10.678709 7.321902 6.973366 10.069466 38 H 4.567346 12.453993 9.342280 8.840963 11.432010 39 H 2.664983 14.565143 11.678397 11.017659 13.145971 40 H 2.667169 13.156281 11.406366 10.288248 11.096126 41 H 4.583888 10.745893 8.971226 7.883379 8.975106 42 H 10.860879 4.577993 3.827306 4.525936 6.130017 43 H 10.775108 5.145565 2.780061 4.436731 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520389 0.000000 38 H 6.588161 2.203313 0.000000 39 H 8.303349 4.646651 2.446876 0.000000 40 H 6.528407 6.311994 4.945479 4.291354 0.000000 41 H 4.101799 4.785491 4.287552 4.944019 2.473010 42 H 2.671867 7.040818 8.443658 10.354527 8.865162 43 H 3.375783 6.084253 7.730539 9.851000 9.128699 41 42 43 41 H 0.000000 42 H 6.505596 0.000000 43 H 6.758658 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354714 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4602259128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4250246335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2591 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2794 1284. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000766 -0.000000190 -0.000000267 2 9 -0.000001874 0.000001985 0.000000701 3 9 0.000000594 0.000000106 0.000000340 4 8 -0.000001375 -0.000000017 -0.000000536 5 1 -0.000001394 0.000000474 -0.000000207 6 7 -0.000002283 -0.000000147 -0.000001191 7 7 -0.000001147 -0.000000471 -0.000000774 8 7 -0.000001302 -0.000000550 -0.000000930 9 7 0.000000680 -0.000000356 0.000000045 10 7 0.000003654 -0.000000628 0.000001018 11 6 -0.000001789 -0.000000115 -0.000000995 12 6 -0.000002044 -0.000000332 -0.000000964 13 6 -0.000000768 -0.000000670 -0.000000657 14 6 -0.000000750 0.000000224 -0.000000368 15 6 -0.000000514 0.000000134 0.000000308 16 6 -0.000001260 0.000001134 0.000000183 17 6 -0.000001331 0.000001537 0.000000616 18 6 -0.000000816 0.000001295 0.000000782 19 6 -0.000000147 0.000001635 0.000000666 20 6 -0.000000197 0.000000269 0.000000300 21 6 -0.000000081 -0.000000178 -0.000000038 22 6 0.000000021 -0.000000088 -0.000000021 23 6 -0.000000015 -0.000000268 -0.000000462 24 6 0.000000607 -0.000000193 0.000000023 25 6 0.000001225 -0.000000353 0.000000224 26 6 0.000001228 -0.000000494 0.000000039 27 6 0.000001792 -0.000000617 0.000000370 28 6 0.000002512 -0.000000552 0.000000627 29 6 0.000002562 -0.000000291 0.000000684 30 6 0.000001940 -0.000000400 0.000000466 31 6 0.000003016 -0.000000503 0.000001040 32 1 -0.000001868 -0.000000084 -0.000000856 33 1 -0.000002256 -0.000000424 -0.000001240 34 1 -0.000001779 0.000001071 0.000000103 35 1 -0.000000714 0.000001969 0.000001175 36 1 0.000000438 -0.000000178 0.000000086 37 1 -0.000000271 -0.000000289 -0.000000396 38 1 0.000000668 -0.000000478 -0.000000076 39 1 0.000001771 -0.000000624 0.000000282 40 1 0.000003044 -0.000000349 0.000000996 41 1 0.000001947 -0.000000255 0.000000650 42 1 -0.000000178 -0.000000769 -0.000000678 43 1 -0.000000780 -0.000000967 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000065 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 56 DE= 6.82D-11 DEPred=-1.45D-11 R=-4.69D+00 Trust test=-4.69D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00313 0.00523 0.00622 0.01018 Eigenvalues --- 0.01191 0.01337 0.01505 0.01614 0.01840 Eigenvalues --- 0.01869 0.01881 0.01951 0.02084 0.02118 Eigenvalues --- 0.02124 0.02172 0.02183 0.02188 0.02199 Eigenvalues --- 0.02225 0.02228 0.02253 0.02257 0.02274 Eigenvalues --- 0.02287 0.02367 0.02479 0.02494 0.02514 Eigenvalues --- 0.02630 0.03677 0.04668 0.05091 0.05381 Eigenvalues --- 0.05545 0.06425 0.06592 0.07216 0.07571 Eigenvalues --- 0.07936 0.08273 0.09192 0.11918 0.12798 Eigenvalues --- 0.14754 0.15732 0.15901 0.15967 0.15991 Eigenvalues --- 0.16005 0.16007 0.16014 0.16050 0.16107 Eigenvalues --- 0.16143 0.16998 0.19802 0.21925 0.22057 Eigenvalues --- 0.22772 0.23023 0.23221 0.23663 0.23754 Eigenvalues --- 0.23913 0.24204 0.24537 0.24898 0.25036 Eigenvalues --- 0.25085 0.25508 0.25842 0.26415 0.26865 Eigenvalues --- 0.28103 0.29102 0.33051 0.33873 0.34759 Eigenvalues --- 0.34906 0.35429 0.35496 0.35801 0.35844 Eigenvalues --- 0.35874 0.35899 0.35952 0.36138 0.36225 Eigenvalues --- 0.36367 0.36491 0.36817 0.38506 0.40419 Eigenvalues --- 0.41118 0.41432 0.42330 0.42454 0.42977 Eigenvalues --- 0.44137 0.45352 0.45701 0.46279 0.46623 Eigenvalues --- 0.46972 0.47242 0.47427 0.48202 0.49636 Eigenvalues --- 0.50435 0.52145 0.52518 0.52996 0.53322 Eigenvalues --- 0.54158 0.54797 0.55752 0.56797 0.57356 Eigenvalues --- 0.60714 0.67076 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.56396768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43380 0.56620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 -0.00000 0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 -0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 -0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 -0.00000 0.00000 -0.00000 1.82341 R6 2.66126 0.00000 0.00000 0.00000 0.00000 2.66126 R7 2.56500 -0.00000 0.00000 0.00000 0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48876 -0.00000 0.00000 -0.00000 0.00000 2.48876 R11 2.54043 -0.00000 -0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 -0.00000 0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 -0.00000 0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 0.00000 -0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 -0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R20 2.05616 -0.00000 -0.00000 0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 -0.00000 0.00000 -0.00000 -0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 -0.00000 0.00000 0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.61000 0.00000 0.00000 -0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 -0.00000 0.00000 2.57797 R31 2.60563 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78486 A5 1.91571 -0.00000 -0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A7 2.25424 0.00000 0.00000 0.00000 0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.15075 0.00000 0.00000 -0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 -0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 -0.00000 0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 -0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A18 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A21 1.83198 0.00000 -0.00000 -0.00000 -0.00000 1.83198 A22 1.94985 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 2.10713 A60 2.07206 -0.00000 -0.00000 0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A62 2.10032 0.00000 -0.00000 -0.00000 -0.00000 2.10032 A63 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.09802 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 -0.00000 0.00000 2.09348 A67 2.08828 -0.00000 -0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A69 2.10146 0.00000 0.00000 -0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 -0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 -0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D4 3.13582 -0.00000 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0.00000 -0.00000 0.00000 0.08277 D59 3.13686 -0.00000 -0.00000 -0.00000 -0.00000 3.13686 D60 -0.05789 -0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 -0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 -0.00000 -0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 0.00000 0.00000 -0.00000 0.00000 0.09429 D66 -2.99604 0.00000 -0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 -0.00000 0.00000 -0.00000 -0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04701 -0.00000 -0.00000 0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 -0.00000 -0.00000 -0.00000 0.09019 D72 -3.11021 -0.00000 0.00000 -0.00000 -0.00000 -3.11021 D73 -3.06575 -0.00000 -0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D75 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 -0.00000 -0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D79 -3.08283 -0.00000 -0.00004 -0.00000 -0.00004 -3.08287 D80 0.05969 -0.00000 -0.00004 -0.00000 -0.00004 0.05965 D81 0.06976 -0.00000 -0.00004 -0.00000 -0.00004 0.06972 D82 -3.07091 -0.00000 -0.00004 -0.00000 -0.00004 -3.07095 D83 -3.13835 0.00000 0.00000 -0.00000 0.00000 -3.13835 D84 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 -0.00000 -0.00000 -0.00000 -3.13426 D87 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13591 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.683223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234555 5.339241 7.762822 2 9 0 -0.205381 7.360608 1.438993 3 9 0 3.014102 10.099902 4.844394 4 8 0 2.772655 5.895585 5.090520 5 1 0 1.828421 5.707031 5.027916 6 7 0 4.863596 6.233795 1.515670 7 7 0 4.814777 8.237675 2.555546 8 7 0 4.708163 7.232048 3.451989 9 7 0 1.910315 7.712385 8.767077 10 7 0 -0.147521 9.180614 15.916537 11 6 0 4.909352 7.586596 1.414656 12 6 0 4.727065 6.049495 2.812882 13 6 0 4.453257 7.510476 4.840397 14 6 0 2.961324 7.288549 5.176004 15 6 0 2.067517 8.055136 4.155630 16 6 0 1.279254 7.344921 3.251173 17 6 0 0.549937 8.053056 2.313609 18 6 0 0.528569 9.445550 2.292489 19 6 0 1.344448 10.141796 3.162643 20 6 0 2.109335 9.440847 4.048455 21 6 0 2.608440 7.816491 6.502835 22 6 0 2.242755 7.100836 7.623241 23 6 0 1.787144 5.499172 9.375397 24 6 0 1.659700 6.842563 9.748998 25 6 0 1.274806 7.322414 11.081729 26 6 0 1.074060 6.440065 12.146253 27 6 0 0.708120 6.913920 13.392118 28 6 0 0.538681 8.287166 13.587778 29 6 0 0.739210 9.178500 12.529517 30 6 0 1.104571 8.694546 11.288344 31 6 0 0.160042 8.780458 14.873293 32 1 0 5.021937 8.105080 0.477129 33 1 0 4.642247 5.110020 3.330443 34 1 0 1.262776 6.266346 3.217900 35 1 0 -0.169674 9.935217 1.620820 36 1 0 2.621437 8.890270 6.623832 37 1 0 1.628320 4.625702 9.985656 38 1 0 1.205942 5.376106 12.013725 39 1 0 0.554492 6.228959 14.212692 40 1 0 0.607421 10.239044 12.685561 41 1 0 1.261300 9.373134 10.463305 42 1 0 4.733543 8.540413 5.025242 43 1 0 5.043989 6.844277 5.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073190 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444214 4.553772 0.964909 0.000000 6 N 6.836592 5.193276 5.426584 4.155235 4.671792 7 N 6.494165 5.217080 3.456753 4.010205 4.629805 8 N 5.318340 5.311459 3.610155 2.866551 3.619688 9 N 2.597204 7.635492 4.722926 4.190640 4.243757 10 N 9.322741 14.591608 11.551333 11.684240 11.598801 11 C 7.245989 5.119781 4.655297 4.575694 5.106912 12 C 5.587394 5.285414 4.844283 3.005169 3.664122 13 C 4.263505 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518387 3.609508 2.356159 2.456604 2.516277 16 C 5.028948 2.342730 3.624634 2.777412 2.478121 17 C 6.316379 1.347199 4.082470 4.160095 3.808650 18 C 7.049588 2.369414 3.621915 5.046499 4.811309 19 C 6.709580 3.620490 2.370187 4.877171 4.835351 20 C 5.534922 4.061355 1.373490 3.754301 3.870354 21 C 2.804305 5.811016 2.851132 2.389871 2.689542 22 C 1.767135 6.656258 4.160693 2.854488 2.974908 23 C 1.681116 8.391758 6.572833 4.414583 4.352643 24 C 2.556429 8.532472 6.041507 4.882300 4.858654 25 C 3.983621 9.755755 7.045845 6.338294 6.290040 26 C 4.666158 10.822651 8.394958 7.277709 7.195632 27 C 6.041406 11.996300 9.409124 8.614861 8.524760 28 C 6.745099 12.206765 9.266094 9.105696 9.032816 29 C 6.300583 11.278152 8.067542 8.381593 8.337356 30 C 4.996422 10.025222 6.866282 7.002122 6.974394 31 C 8.167274 13.514064 10.510252 10.528574 10.448009 32 H 8.276514 5.366961 5.204202 5.587890 6.054655 33 H 5.049307 5.669411 5.462767 2.685211 3.339978 34 H 4.739219 2.552920 4.517607 2.433907 1.977106 35 H 8.039122 2.581269 4.533760 6.083974 5.786039 36 H 3.749238 6.100272 2.187188 3.367797 3.648128 37 H 2.411981 9.159018 7.636742 5.185023 5.078238 38 H 4.373738 10.851500 8.773996 7.117248 7.021291 39 H 6.724212 12.846222 10.430671 9.393903 9.287379 40 H 7.133652 11.637497 8.203376 9.013241 8.981620 41 H 4.950972 9.361603 5.930655 6.576045 6.580683 42 H 4.897631 6.216598 2.328345 3.293093 4.058054 43 H 3.928666 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529971 14.283893 13.518119 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440771 12 C 1.317334 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438811 4.682536 12.109393 14 C 4.257839 3.347077 2.454968 3.765643 11.340365 15 C 4.254966 3.184498 2.854049 4.626839 12.020484 16 C 4.134499 3.712254 3.436639 5.564033 12.876991 17 C 4.749113 4.275684 4.388714 6.604085 13.667387 18 C 5.450805 4.460912 4.869603 6.843491 13.643385 19 C 5.510844 4.004675 4.457009 6.134486 12.876787 20 C 4.928097 3.315994 3.462437 5.029173 12.083562 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472281 7.948354 6.828029 2.298594 7.751287 24 C 8.855690 7.977882 7.006936 1.335503 6.838937 25 C 10.274921 9.277116 8.367141 2.431781 5.371339 26 C 11.287711 10.450168 9.456435 3.706339 4.818496 27 C 12.600816 11.663972 10.719502 4.844979 3.498959 28 C 12.986802 11.832058 11.010544 5.044890 2.586936 29 C 12.123806 10.815521 10.096672 4.204395 3.501171 30 C 10.755963 9.499270 8.748328 2.823234 4.819145 31 C 14.388711 13.179076 12.390689 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145989 3.226834 2.126528 6.617608 14.068453 34 H 3.983033 4.116012 3.585815 5.770936 13.104857 35 H 6.248631 5.347907 5.869718 7.767646 14.315636 36 H 6.178791 4.667715 4.143032 2.546883 9.700814 37 H 9.208347 8.854738 7.679016 3.330475 7.686102 38 H 11.150033 10.519954 9.434692 4.061412 5.615877 39 H 13.408310 12.572749 11.578079 5.804613 3.479681 40 H 12.606487 11.150090 10.541203 4.841080 3.482731 41 H 10.143578 8.743519 8.100844 2.460996 5.635563 42 H 4.201726 2.489507 2.046360 4.759998 11.952194 43 H 4.001083 3.234750 2.078108 4.633792 11.900772 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075392 3.709127 3.553496 2.556856 1.394205 17 C 4.475512 4.659606 4.681341 3.820021 2.386649 18 C 4.839170 5.425068 5.063548 4.345757 2.787992 19 C 4.721552 5.320841 4.404928 3.848237 2.421363 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774455 5.515131 3.577478 2.557450 3.600795 23 C 8.802211 7.211975 5.632028 4.713329 5.818723 24 C 8.976363 7.625444 5.687217 4.775501 5.737806 25 C 10.331119 9.050538 7.006579 6.141912 7.009716 26 C 11.453872 10.030393 8.120363 7.270905 8.212519 27 C 12.710722 11.349862 9.354885 8.527708 9.405480 28 C 12.952933 11.774893 9.614772 8.810470 9.558065 29 C 11.977662 10.959318 8.700519 7.910997 8.552680 30 C 10.639250 9.589171 7.361504 6.541029 7.225768 31 C 14.321877 13.182160 10.986517 10.203450 10.910218 32 H 1.077245 3.125400 4.440164 5.195408 4.718311 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276946 3.494618 3.789396 2.786420 2.174100 35 H 5.599556 6.363795 6.133232 5.426540 3.868460 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643346 7.942172 6.540328 5.656891 6.778135 38 H 11.442980 9.874577 8.158262 7.313908 8.346807 39 H 13.586674 12.140767 10.231451 9.411552 10.332893 40 H 12.352141 11.488845 9.153258 8.404744 8.925304 41 H 9.918571 9.032556 6.728684 5.932211 6.494141 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428012 1.392817 0.000000 19 C 2.799035 2.390594 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544350 4.673650 4.970584 4.261642 2.985233 22 C 4.483625 5.653719 6.070669 5.472780 4.274640 23 C 6.416452 7.610640 8.205211 7.768413 6.634525 24 C 6.528310 7.614583 7.978378 7.373222 6.280879 25 C 7.830589 8.828317 9.072778 8.406288 7.392640 26 C 8.943339 9.977842 10.316354 9.720142 8.697747 27 C 10.166156 11.138043 11.386094 10.745522 9.780225 28 C 10.405848 11.276605 11.354537 10.619433 9.736355 29 C 9.473190 10.279456 10.242677 9.435708 8.595026 30 C 8.151572 9.014710 9.045507 8.257063 7.347279 31 C 11.763803 12.586770 12.603760 11.848855 11.018755 32 H 4.720258 4.834681 5.028195 4.988398 4.798113 33 H 4.038661 5.142218 6.066012 6.018504 5.068258 34 H 1.079213 2.125609 3.391575 3.876704 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895746 2.682899 37 H 7.271125 8.471716 9.144681 8.778461 7.659461 38 H 8.981310 10.084079 10.560381 10.053489 8.987979 39 H 11.041990 12.038086 12.346593 11.748953 10.772440 40 H 9.891157 10.599963 10.423617 9.551891 8.802980 41 H 7.491917 8.286506 8.203924 7.341486 6.471016 42 H 4.063082 5.009294 5.095980 4.185650 2.941319 43 H 4.396407 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794681 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746357 2.414127 30 C 5.092514 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606146 5.680035 4.212428 32 H 6.497490 7.732999 9.820072 9.943146 11.274355 33 H 4.639550 5.305566 6.696605 7.286641 8.735947 34 H 3.873572 4.589527 6.227221 6.568472 7.934433 35 H 6.003414 7.062760 9.145550 8.886979 9.920789 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932338 38 H 6.188085 4.829703 2.704389 2.735943 2.159046 39 H 8.135162 6.857934 5.044943 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876340 6.070772 5.886007 7.080072 43 H 2.820030 3.545044 5.263211 5.458874 6.780424 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430867 13.668387 13.857195 12.835655 11.514148 33 H 9.603097 10.953023 11.495496 10.789309 9.417652 34 H 8.932037 10.209883 10.589731 9.770413 8.429309 35 H 11.160094 12.184507 12.100658 10.972619 9.829751 36 H 6.236587 7.305918 7.293707 6.205077 4.908856 37 H 2.875290 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375967 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277202 9.426247 9.538241 8.525022 7.240141 43 H 7.781538 9.035005 9.399279 8.595114 7.269434 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915094 4.154028 0.000000 34 H 11.974346 5.002405 3.573594 0.000000 35 H 13.306773 5.622299 7.025661 4.250081 0.000000 36 H 8.609537 6.645365 5.405587 4.509025 5.823430 37 H 6.580792 10.678707 7.321897 6.973368 10.069469 38 H 4.567346 12.454002 9.342290 8.840945 11.431986 39 H 2.664983 14.565150 11.678403 11.017646 13.145950 40 H 2.667169 13.156274 11.406355 10.288266 11.096156 41 H 4.583888 10.745886 8.971213 7.883402 8.975142 42 H 10.860877 4.577992 3.827306 4.525935 6.130016 43 H 10.775104 5.145564 2.780062 4.436730 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203310 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785495 4.287552 4.944019 2.473010 42 H 2.671869 7.040816 8.443679 10.354542 8.865140 43 H 3.375783 6.084248 7.730563 9.851016 9.128674 41 42 43 41 H 0.000000 42 H 6.505569 0.000000 43 H 6.758626 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354713 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601162441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249149680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000035 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2897 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1272. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000716 -0.000000160 -0.000000373 2 9 -0.000001899 0.000001990 0.000000701 3 9 0.000000440 0.000000028 0.000000203 4 8 -0.000001351 0.000000069 -0.000000510 5 1 -0.000001409 0.000000485 -0.000000233 6 7 -0.000002347 -0.000000200 -0.000001135 7 7 -0.000001134 -0.000000372 -0.000000734 8 7 -0.000001282 -0.000000479 -0.000000899 9 7 0.000000661 -0.000000334 0.000000118 10 7 0.000003628 -0.000000629 0.000001018 11 6 -0.000001790 -0.000000205 -0.000000901 12 6 -0.000002002 -0.000000366 -0.000001091 13 6 -0.000000696 -0.000000620 -0.000000751 14 6 -0.000000725 -0.000000035 -0.000000254 15 6 -0.000000635 0.000000455 0.000000181 16 6 -0.000001294 0.000001045 0.000000233 17 6 -0.000001308 0.000001457 0.000000620 18 6 -0.000000793 0.000001379 0.000000764 19 6 -0.000000078 0.000001485 0.000000753 20 6 -0.000000075 0.000000366 0.000000402 21 6 -0.000000068 -0.000000131 -0.000000017 22 6 0.000000034 -0.000000122 -0.000000142 23 6 -0.000000095 -0.000000259 -0.000000305 24 6 0.000000620 -0.000000211 -0.000000046 25 6 0.000001244 -0.000000378 0.000000235 26 6 0.000001215 -0.000000464 0.000000120 27 6 0.000001825 -0.000000578 0.000000337 28 6 0.000002487 -0.000000513 0.000000624 29 6 0.000002530 -0.000000377 0.000000708 30 6 0.000001908 -0.000000351 0.000000531 31 6 0.000003083 -0.000000530 0.000000963 32 1 -0.000001871 -0.000000079 -0.000000842 33 1 -0.000002240 -0.000000430 -0.000001257 34 1 -0.000001779 0.000001061 0.000000054 35 1 -0.000000722 0.000001993 0.000001161 36 1 0.000000474 -0.000000197 0.000000076 37 1 -0.000000279 -0.000000297 -0.000000378 38 1 0.000000697 -0.000000492 -0.000000083 39 1 0.000001784 -0.000000620 0.000000287 40 1 0.000003029 -0.000000360 0.000000990 41 1 0.000001930 -0.000000258 0.000000629 42 1 -0.000000198 -0.000000784 -0.000000671 43 1 -0.000000804 -0.000000981 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000036 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 57 DE= -4.09D-11 DEPred=-1.68D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00339 0.00529 0.00626 0.01013 Eigenvalues --- 0.01194 0.01336 0.01500 0.01614 0.01840 Eigenvalues --- 0.01870 0.01879 0.01944 0.02081 0.02118 Eigenvalues --- 0.02123 0.02165 0.02183 0.02188 0.02200 Eigenvalues --- 0.02225 0.02228 0.02253 0.02256 0.02269 Eigenvalues --- 0.02286 0.02368 0.02480 0.02493 0.02513 Eigenvalues --- 0.02630 0.03675 0.04667 0.05097 0.05383 Eigenvalues --- 0.05545 0.06417 0.06546 0.07210 0.07589 Eigenvalues --- 0.07918 0.08273 0.09192 0.11909 0.12799 Eigenvalues --- 0.14731 0.15725 0.15887 0.15969 0.15988 Eigenvalues --- 0.16005 0.16007 0.16014 0.16050 0.16108 Eigenvalues --- 0.16145 0.17007 0.19805 0.21934 0.22061 Eigenvalues --- 0.22781 0.23021 0.23221 0.23659 0.23744 Eigenvalues --- 0.23871 0.24181 0.24506 0.24895 0.25042 Eigenvalues --- 0.25079 0.25497 0.25841 0.26411 0.26890 Eigenvalues --- 0.28086 0.29118 0.33063 0.33752 0.34752 Eigenvalues --- 0.34912 0.35445 0.35500 0.35804 0.35845 Eigenvalues --- 0.35873 0.35898 0.35953 0.36142 0.36232 Eigenvalues --- 0.36367 0.36477 0.36835 0.38605 0.40412 Eigenvalues --- 0.41130 0.41480 0.42224 0.42356 0.42978 Eigenvalues --- 0.44117 0.45328 0.45639 0.46267 0.46601 Eigenvalues --- 0.46993 0.47238 0.47416 0.48219 0.49613 Eigenvalues --- 0.50452 0.52164 0.52522 0.52900 0.53414 Eigenvalues --- 0.54259 0.54820 0.55711 0.56840 0.57313 Eigenvalues --- 0.60698 0.66944 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.39838300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02182496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 -0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 -0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 0.00000 0.00000 0.00000 0.00000 2.48940 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R12 2.71896 -0.00000 0.00000 -0.00000 -0.00000 2.71896 R13 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R17 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03326 R18 2.92007 0.00000 0.00000 0.00000 0.00000 2.92007 R19 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R20 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 -0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 -0.00000 0.00000 -0.00000 -0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R33 2.64597 -0.00000 0.00000 0.00000 0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 -0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 -0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 -0.00000 0.00000 -0.00000 -0.00000 1.78873 A4 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 -0.00000 -0.00000 1.95758 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.21931 -0.00000 0.00000 -0.00000 -0.00000 2.21931 A14 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 -0.00000 -0.00000 2.22723 A44 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 0.00000 0.00000 0.00000 0.00000 1.96781 A47 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A49 1.95136 0.00000 0.00000 0.00000 0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 -0.00000 0.00000 -0.00000 -0.00000 2.23107 A52 1.99504 0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A54 2.18925 -0.00000 0.00000 -0.00000 -0.00000 2.18925 A55 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A56 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 -0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D5 -2.85000 0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 -0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 -0.00000 0.00000 0.00000 0.00000 0.00348 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D12 -0.01311 0.00000 0.00000 0.00000 0.00000 -0.01311 D13 -3.03776 0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D17 -3.12789 -0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11608 -0.00000 0.00000 0.00000 0.00000 -0.11608 D20 1.75465 0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35308 -0.00000 0.00000 -0.00000 -0.00000 -0.35308 D22 -2.44539 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 -0.00000 -0.00000 -1.24485 D24 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 -0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 -0.00000 0.00000 -0.00000 -0.00000 -3.08186 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 -0.00000 0.00000 -0.00000 -0.00000 -2.99288 D34 1.19083 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88919 D37 -2.98867 0.00000 0.00000 0.00000 0.00000 -2.98867 D38 1.24055 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95859 -0.00000 0.00000 0.00000 0.00000 1.95859 D42 -1.09424 -0.00000 0.00000 -0.00000 -0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 -0.00000 -0.00000 1.02404 D45 0.09739 -0.00000 0.00000 -0.00000 -0.00000 0.09738 D46 -3.02965 0.00000 0.00000 -0.00000 -0.00000 -3.02965 D47 -1.95866 -0.00000 0.00000 -0.00000 -0.00000 -1.95866 D48 1.19749 -0.00000 0.00000 -0.00000 -0.00000 1.19749 D49 2.23054 -0.00000 0.00000 -0.00000 -0.00000 2.23054 D50 -0.89650 -0.00000 0.00000 -0.00000 -0.00000 -0.89650 D51 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08458 D52 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 -0.00000 0.00000 -0.00000 -0.00000 -0.02890 D54 3.04783 0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04531 -0.00000 0.00000 -0.00000 -0.00000 0.04531 D56 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D57 -3.00886 -0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 0.00000 0.00000 0.00000 0.00000 0.08277 D59 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D60 -0.05789 0.00000 0.00000 0.00000 0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 0.00000 0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 -0.00000 -0.00000 -3.10123 D64 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D65 0.09429 -0.00000 0.00000 -0.00000 -0.00000 0.09429 D66 -2.99604 -0.00000 0.00000 -0.00000 -0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11021 D73 -3.06575 -0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D77 -3.13088 -0.00000 0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 0.00000 0.00000 -3.08287 D80 0.05965 -0.00000 0.00000 0.00000 0.00000 0.05965 D81 0.06972 -0.00000 0.00000 0.00000 0.00000 0.06972 D82 -3.07095 0.00000 0.00000 0.00000 0.00000 -3.07095 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D85 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13426 D87 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13591 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14038 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.697683D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7671 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6811 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3735 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9649 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4083 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3173 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.317 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3443 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4388 -DE/DX = 0.0 ! ! R13 R(9,22) 1.339 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3355 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1589 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(12,33) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5452 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0833 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0881 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5581 -DE/DX = 0.0 ! ! R22 R(14,21) 1.471 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3942 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3829 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3928 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3812 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0856 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3642 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3788 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4002 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0773 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4678 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R37 R(25,30) 1.398 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0803 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0799 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3981 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3814 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9782 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1671 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4867 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2649 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7623 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6695 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1585 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1611 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2028 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2291 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5665 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2755 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1573 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5669 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6612 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.626 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8749 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4446 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1448 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0949 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9648 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7183 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1863 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9358 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.0853 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.052 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9036 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5697 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3373 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4991 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5297 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8692 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2053 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6979 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0272 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0368 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.0482 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8458 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7691 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.9582 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.9391 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.0411 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6107 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.048 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3366 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7473 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6487 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5297 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8046 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3629 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8312 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3071 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2553 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4349 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5343 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1421 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3236 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5494 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7296 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7204 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6817 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3394 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9789 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2079 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8448 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9473 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6495 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9455 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.405 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5877 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.095 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3172 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.992 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9823 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2914 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5949 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0563 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6693 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2932 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.1908 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.7481 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1991 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7598 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6755 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4936 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7512 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.051 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3414 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2273 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.945 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2149 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.5088 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.6512 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5342 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.2302 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.1104 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3249 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9107 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0305 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4539 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5778 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4172 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8539 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4465 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8448 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.5289 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4791 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.2296 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4545 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9466 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.2379 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.078 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.894 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8083 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2192 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6952 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.4124 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.6732 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5798 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5862 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.223 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.611 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.8006 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.3654 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.7335 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.4499 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.656 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.6276 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.5963 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.7338 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.3951 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.7424 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.729 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.317 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3069 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7391 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6876 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2495 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4026 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.6602 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3498 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.5646 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.3618 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6938 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.1674 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.2017 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6544 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9765 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1909 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5938 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3863 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0166 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.6353 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.4175 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.9946 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.9525 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8142 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4728 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1329 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5801 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8256 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0925 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1227 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9592 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0441 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9588 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6747 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2401 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0564 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9698 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8587 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1151 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0665 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9787 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9597 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0049 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0238 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9409 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9308 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234555 5.339241 7.762822 2 9 0 -0.205381 7.360608 1.438993 3 9 0 3.014102 10.099902 4.844394 4 8 0 2.772655 5.895585 5.090520 5 1 0 1.828421 5.707031 5.027916 6 7 0 4.863596 6.233795 1.515670 7 7 0 4.814777 8.237675 2.555546 8 7 0 4.708163 7.232048 3.451989 9 7 0 1.910315 7.712385 8.767077 10 7 0 -0.147521 9.180614 15.916537 11 6 0 4.909352 7.586596 1.414656 12 6 0 4.727065 6.049495 2.812882 13 6 0 4.453257 7.510476 4.840397 14 6 0 2.961324 7.288549 5.176004 15 6 0 2.067517 8.055136 4.155630 16 6 0 1.279254 7.344921 3.251173 17 6 0 0.549937 8.053056 2.313609 18 6 0 0.528569 9.445550 2.292489 19 6 0 1.344448 10.141796 3.162643 20 6 0 2.109335 9.440847 4.048455 21 6 0 2.608440 7.816491 6.502835 22 6 0 2.242755 7.100836 7.623241 23 6 0 1.787144 5.499172 9.375397 24 6 0 1.659700 6.842563 9.748998 25 6 0 1.274806 7.322414 11.081729 26 6 0 1.074060 6.440065 12.146253 27 6 0 0.708120 6.913920 13.392118 28 6 0 0.538681 8.287166 13.587778 29 6 0 0.739210 9.178500 12.529517 30 6 0 1.104571 8.694546 11.288344 31 6 0 0.160042 8.780458 14.873293 32 1 0 5.021937 8.105080 0.477129 33 1 0 4.642247 5.110020 3.330443 34 1 0 1.262776 6.266346 3.217900 35 1 0 -0.169674 9.935217 1.620820 36 1 0 2.621437 8.890270 6.623832 37 1 0 1.628320 4.625702 9.985656 38 1 0 1.205942 5.376106 12.013725 39 1 0 0.554492 6.228959 14.212692 40 1 0 0.607421 10.239044 12.685561 41 1 0 1.261300 9.373134 10.463305 42 1 0 4.733543 8.540413 5.025242 43 1 0 5.043989 6.844277 5.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073190 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444214 4.553772 0.964909 0.000000 6 N 6.836592 5.193276 5.426584 4.155235 4.671792 7 N 6.494165 5.217080 3.456753 4.010205 4.629805 8 N 5.318340 5.311459 3.610155 2.866551 3.619688 9 N 2.597204 7.635492 4.722926 4.190640 4.243757 10 N 9.322741 14.591608 11.551333 11.684240 11.598801 11 C 7.245989 5.119781 4.655297 4.575694 5.106912 12 C 5.587394 5.285414 4.844283 3.005169 3.664122 13 C 4.263505 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518387 3.609508 2.356159 2.456604 2.516277 16 C 5.028948 2.342730 3.624634 2.777412 2.478121 17 C 6.316379 1.347199 4.082470 4.160095 3.808650 18 C 7.049588 2.369414 3.621915 5.046499 4.811309 19 C 6.709580 3.620490 2.370187 4.877171 4.835351 20 C 5.534922 4.061355 1.373490 3.754301 3.870354 21 C 2.804305 5.811016 2.851132 2.389871 2.689542 22 C 1.767135 6.656258 4.160693 2.854488 2.974908 23 C 1.681116 8.391758 6.572833 4.414583 4.352643 24 C 2.556429 8.532472 6.041507 4.882300 4.858654 25 C 3.983621 9.755755 7.045845 6.338294 6.290040 26 C 4.666158 10.822651 8.394958 7.277709 7.195632 27 C 6.041406 11.996300 9.409124 8.614861 8.524760 28 C 6.745099 12.206765 9.266094 9.105696 9.032816 29 C 6.300583 11.278152 8.067542 8.381593 8.337356 30 C 4.996422 10.025222 6.866282 7.002122 6.974394 31 C 8.167274 13.514064 10.510252 10.528574 10.448009 32 H 8.276514 5.366961 5.204202 5.587890 6.054655 33 H 5.049307 5.669411 5.462767 2.685211 3.339978 34 H 4.739219 2.552920 4.517607 2.433907 1.977106 35 H 8.039122 2.581269 4.533760 6.083974 5.786039 36 H 3.749238 6.100272 2.187188 3.367797 3.648128 37 H 2.411981 9.159018 7.636742 5.185023 5.078238 38 H 4.373738 10.851500 8.773996 7.117248 7.021291 39 H 6.724212 12.846222 10.430671 9.393903 9.287379 40 H 7.133652 11.637497 8.203376 9.013241 8.981620 41 H 4.950972 9.361603 5.930655 6.576045 6.580683 42 H 4.897631 6.216598 2.328345 3.293093 4.058054 43 H 3.928666 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529971 14.283893 13.518119 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440771 12 C 1.317334 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438811 4.682536 12.109393 14 C 4.257839 3.347077 2.454968 3.765643 11.340365 15 C 4.254966 3.184498 2.854049 4.626839 12.020484 16 C 4.134499 3.712254 3.436639 5.564033 12.876991 17 C 4.749113 4.275684 4.388714 6.604085 13.667387 18 C 5.450805 4.460912 4.869603 6.843491 13.643385 19 C 5.510844 4.004675 4.457009 6.134486 12.876787 20 C 4.928097 3.315994 3.462437 5.029173 12.083562 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472281 7.948354 6.828029 2.298594 7.751287 24 C 8.855690 7.977882 7.006936 1.335503 6.838937 25 C 10.274921 9.277116 8.367141 2.431781 5.371339 26 C 11.287711 10.450168 9.456435 3.706339 4.818496 27 C 12.600816 11.663972 10.719502 4.844979 3.498959 28 C 12.986802 11.832058 11.010544 5.044890 2.586936 29 C 12.123806 10.815521 10.096672 4.204395 3.501171 30 C 10.755963 9.499270 8.748328 2.823234 4.819145 31 C 14.388711 13.179076 12.390689 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145989 3.226834 2.126528 6.617608 14.068453 34 H 3.983033 4.116012 3.585815 5.770936 13.104857 35 H 6.248631 5.347907 5.869718 7.767646 14.315636 36 H 6.178791 4.667715 4.143032 2.546883 9.700814 37 H 9.208347 8.854738 7.679016 3.330475 7.686102 38 H 11.150033 10.519954 9.434692 4.061412 5.615877 39 H 13.408310 12.572749 11.578079 5.804613 3.479681 40 H 12.606487 11.150090 10.541203 4.841080 3.482731 41 H 10.143578 8.743519 8.100844 2.460996 5.635563 42 H 4.201726 2.489507 2.046360 4.759998 11.952194 43 H 4.001083 3.234750 2.078108 4.633792 11.900772 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075392 3.709127 3.553496 2.556856 1.394205 17 C 4.475512 4.659606 4.681341 3.820021 2.386649 18 C 4.839170 5.425068 5.063548 4.345757 2.787992 19 C 4.721552 5.320841 4.404928 3.848237 2.421363 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774455 5.515131 3.577478 2.557450 3.600795 23 C 8.802211 7.211975 5.632028 4.713329 5.818723 24 C 8.976363 7.625444 5.687217 4.775501 5.737806 25 C 10.331119 9.050538 7.006579 6.141912 7.009716 26 C 11.453872 10.030393 8.120363 7.270905 8.212519 27 C 12.710722 11.349862 9.354885 8.527708 9.405480 28 C 12.952933 11.774893 9.614772 8.810470 9.558065 29 C 11.977662 10.959318 8.700519 7.910997 8.552680 30 C 10.639250 9.589171 7.361504 6.541029 7.225768 31 C 14.321877 13.182160 10.986517 10.203450 10.910218 32 H 1.077245 3.125400 4.440164 5.195408 4.718311 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276946 3.494618 3.789396 2.786420 2.174100 35 H 5.599556 6.363795 6.133232 5.426540 3.868460 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643346 7.942172 6.540328 5.656891 6.778135 38 H 11.442980 9.874577 8.158262 7.313908 8.346807 39 H 13.586674 12.140767 10.231451 9.411552 10.332893 40 H 12.352141 11.488845 9.153258 8.404744 8.925304 41 H 9.918571 9.032556 6.728684 5.932211 6.494141 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428012 1.392817 0.000000 19 C 2.799035 2.390594 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544350 4.673650 4.970584 4.261642 2.985233 22 C 4.483625 5.653719 6.070669 5.472780 4.274640 23 C 6.416452 7.610640 8.205211 7.768413 6.634525 24 C 6.528310 7.614583 7.978378 7.373222 6.280879 25 C 7.830589 8.828317 9.072778 8.406288 7.392640 26 C 8.943339 9.977842 10.316354 9.720142 8.697747 27 C 10.166156 11.138043 11.386094 10.745522 9.780225 28 C 10.405848 11.276605 11.354537 10.619433 9.736355 29 C 9.473190 10.279456 10.242677 9.435708 8.595026 30 C 8.151572 9.014710 9.045507 8.257063 7.347279 31 C 11.763803 12.586770 12.603760 11.848855 11.018755 32 H 4.720258 4.834681 5.028195 4.988398 4.798113 33 H 4.038661 5.142218 6.066012 6.018504 5.068258 34 H 1.079213 2.125609 3.391575 3.876704 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895746 2.682899 37 H 7.271125 8.471716 9.144681 8.778461 7.659461 38 H 8.981310 10.084079 10.560381 10.053489 8.987979 39 H 11.041990 12.038086 12.346593 11.748953 10.772440 40 H 9.891157 10.599963 10.423617 9.551891 8.802980 41 H 7.491917 8.286506 8.203924 7.341486 6.471016 42 H 4.063082 5.009294 5.095980 4.185650 2.941319 43 H 4.396407 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794681 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746357 2.414127 30 C 5.092514 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606146 5.680035 4.212428 32 H 6.497490 7.732999 9.820072 9.943146 11.274355 33 H 4.639550 5.305566 6.696605 7.286641 8.735947 34 H 3.873572 4.589527 6.227221 6.568472 7.934433 35 H 6.003414 7.062760 9.145550 8.886979 9.920789 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932338 38 H 6.188085 4.829703 2.704389 2.735943 2.159046 39 H 8.135162 6.857934 5.044943 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876340 6.070772 5.886007 7.080072 43 H 2.820030 3.545044 5.263211 5.458874 6.780424 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430867 13.668387 13.857195 12.835655 11.514148 33 H 9.603097 10.953023 11.495496 10.789309 9.417652 34 H 8.932037 10.209883 10.589731 9.770413 8.429309 35 H 11.160094 12.184507 12.100658 10.972619 9.829751 36 H 6.236587 7.305918 7.293707 6.205077 4.908856 37 H 2.875290 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375967 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277202 9.426247 9.538241 8.525022 7.240141 43 H 7.781538 9.035005 9.399279 8.595114 7.269434 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915094 4.154028 0.000000 34 H 11.974346 5.002405 3.573594 0.000000 35 H 13.306773 5.622299 7.025661 4.250081 0.000000 36 H 8.609537 6.645365 5.405587 4.509025 5.823430 37 H 6.580792 10.678707 7.321897 6.973368 10.069469 38 H 4.567346 12.454002 9.342290 8.840945 11.431986 39 H 2.664983 14.565150 11.678403 11.017646 13.145950 40 H 2.667169 13.156274 11.406355 10.288266 11.096156 41 H 4.583888 10.745886 8.971213 7.883402 8.975142 42 H 10.860877 4.577992 3.827306 4.525935 6.130016 43 H 10.775104 5.145564 2.780062 4.436730 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203310 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785495 4.287552 4.944019 2.473010 42 H 2.671869 7.040816 8.443679 10.354542 8.865140 43 H 3.375783 6.084248 7.730563 9.851016 9.128674 41 42 43 41 H 0.000000 42 H 6.505569 0.000000 43 H 6.758626 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354713 0.0584636 0.0556851 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33694 -24.89496 -24.89084 -19.36176 -14.57459 Alpha occ. eigenvalues -- -14.51981 -14.50786 -14.49235 -14.47495 -10.42206 Alpha occ. eigenvalues -- -10.41148 -10.39279 -10.39124 -10.38883 -10.38451 Alpha occ. eigenvalues -- -10.37851 -10.37652 -10.37241 -10.36785 -10.36223 Alpha occ. eigenvalues -- -10.35577 -10.35500 -10.34593 -10.34442 -10.34337 Alpha occ. eigenvalues -- -10.34063 -10.33565 -10.32294 -10.31324 -10.28636 Alpha occ. eigenvalues -- -8.12325 -6.05970 -6.05619 -6.05443 -1.25507 Alpha occ. eigenvalues -- -1.24444 -1.12000 -1.10649 -1.03516 -0.94799 Alpha occ. eigenvalues -- -0.94129 -0.91751 -0.89707 -0.87836 -0.86831 Alpha occ. eigenvalues -- -0.86520 -0.83462 -0.80185 -0.80035 -0.77231 Alpha occ. eigenvalues -- -0.76253 -0.74598 -0.69590 -0.68622 -0.65910 Alpha occ. eigenvalues -- -0.65594 -0.63974 -0.63098 -0.62654 -0.61637 Alpha occ. eigenvalues -- -0.60308 -0.59114 -0.57345 -0.56838 -0.55327 Alpha occ. eigenvalues -- -0.54494 -0.53813 -0.52567 -0.51586 -0.51553 Alpha occ. eigenvalues -- -0.49952 -0.49056 -0.48480 -0.48055 -0.47716 Alpha occ. eigenvalues -- -0.47618 -0.46407 -0.46159 -0.45547 -0.45305 Alpha occ. eigenvalues -- -0.44529 -0.44153 -0.43716 -0.43261 -0.43024 Alpha occ. eigenvalues -- -0.42655 -0.40713 -0.40537 -0.39309 -0.39136 Alpha occ. eigenvalues -- -0.38940 -0.38378 -0.37671 -0.36506 -0.35888 Alpha occ. eigenvalues -- -0.35254 -0.34363 -0.34129 -0.33202 -0.32902 Alpha occ. eigenvalues -- -0.30960 -0.30179 -0.29500 -0.28518 -0.27382 Alpha occ. eigenvalues -- -0.26788 -0.24640 -0.19533 Alpha virt. eigenvalues -- -0.15358 -0.07019 -0.02085 -0.01048 0.00678 Alpha virt. eigenvalues -- 0.01225 0.01590 0.02126 0.03788 0.04118 Alpha virt. eigenvalues -- 0.06084 0.07087 0.08938 0.10715 0.10885 Alpha virt. eigenvalues -- 0.11463 0.12362 0.13357 0.14479 0.14779 Alpha virt. eigenvalues -- 0.15508 0.15869 0.16416 0.17394 0.17583 Alpha virt. eigenvalues -- 0.18196 0.18296 0.18388 0.18981 0.19918 Alpha virt. eigenvalues -- 0.20459 0.21165 0.21378 0.22664 0.22953 Alpha virt. eigenvalues -- 0.23750 0.24788 0.25410 0.26430 0.27759 Alpha virt. eigenvalues -- 0.28065 0.29319 0.30129 0.30815 0.31294 Alpha virt. eigenvalues -- 0.32853 0.33305 0.34990 0.35224 0.35813 Alpha virt. eigenvalues -- 0.36823 0.37846 0.39297 0.40574 0.40932 Alpha virt. eigenvalues -- 0.42056 0.44023 0.45214 0.45686 0.47113 Alpha virt. eigenvalues -- 0.47987 0.48975 0.49762 0.49843 0.50514 Alpha virt. eigenvalues -- 0.50791 0.51936 0.52579 0.53508 0.53627 Alpha virt. eigenvalues -- 0.53954 0.54635 0.55328 0.55534 0.56160 Alpha virt. eigenvalues -- 0.56389 0.56858 0.57442 0.58151 0.58258 Alpha virt. eigenvalues -- 0.58996 0.59741 0.60050 0.60258 0.60555 Alpha virt. eigenvalues -- 0.61429 0.62004 0.62556 0.62763 0.63071 Alpha virt. eigenvalues -- 0.64339 0.64707 0.65343 0.66364 0.66679 Alpha virt. eigenvalues -- 0.66854 0.67434 0.67560 0.68028 0.68993 Alpha virt. eigenvalues -- 0.70740 0.70808 0.71526 0.71816 0.72843 Alpha virt. eigenvalues -- 0.73025 0.73217 0.74054 0.75077 0.76297 Alpha virt. eigenvalues -- 0.76718 0.77239 0.77739 0.77949 0.78830 Alpha virt. eigenvalues -- 0.79212 0.79512 0.80057 0.80496 0.80972 Alpha virt. eigenvalues -- 0.82424 0.82785 0.83520 0.83809 0.84342 Alpha virt. eigenvalues -- 0.84612 0.85147 0.86080 0.86720 0.87006 Alpha virt. eigenvalues -- 0.87323 0.88019 0.88740 0.88904 0.89341 Alpha virt. eigenvalues -- 0.90335 0.90599 0.90901 0.92130 0.92923 Alpha virt. eigenvalues -- 0.93314 0.94319 0.94708 0.95480 0.96776 Alpha virt. eigenvalues -- 0.98297 0.99151 0.99461 1.00507 1.01743 Alpha virt. eigenvalues -- 1.01942 1.03137 1.04575 1.05620 1.06583 Alpha virt. eigenvalues -- 1.07996 1.10524 1.11266 1.12002 1.13540 Alpha virt. eigenvalues -- 1.14006 1.15720 1.16777 1.17033 1.18364 Alpha virt. eigenvalues -- 1.19737 1.21520 1.21876 1.22963 1.23352 Alpha virt. eigenvalues -- 1.24170 1.24852 1.25376 1.25768 1.27596 Alpha virt. eigenvalues -- 1.28227 1.29993 1.30347 1.30811 1.31358 Alpha virt. eigenvalues -- 1.32157 1.33544 1.35346 1.35812 1.35995 Alpha virt. eigenvalues -- 1.36558 1.37063 1.37381 1.37762 1.38698 Alpha virt. eigenvalues -- 1.39282 1.40611 1.41763 1.42576 1.43384 Alpha virt. eigenvalues -- 1.44038 1.44682 1.46214 1.47309 1.47647 Alpha virt. eigenvalues -- 1.47937 1.49328 1.50124 1.50371 1.50962 Alpha virt. eigenvalues -- 1.51839 1.52994 1.53869 1.54230 1.56583 Alpha virt. eigenvalues -- 1.58215 1.59325 1.61884 1.63152 1.63798 Alpha virt. eigenvalues -- 1.66769 1.67120 1.68719 1.70418 1.71938 Alpha virt. eigenvalues -- 1.73196 1.74565 1.75987 1.76289 1.77133 Alpha virt. eigenvalues -- 1.77972 1.78325 1.79144 1.79736 1.80848 Alpha virt. eigenvalues -- 1.82170 1.82366 1.83420 1.84431 1.85004 Alpha virt. eigenvalues -- 1.85615 1.87632 1.88410 1.88756 1.89113 Alpha virt. eigenvalues -- 1.89986 1.91106 1.91525 1.92057 1.92204 Alpha virt. eigenvalues -- 1.92842 1.93111 1.95202 1.95823 1.95960 Alpha virt. eigenvalues -- 1.96335 1.96777 1.97231 1.98569 1.99760 Alpha virt. eigenvalues -- 1.99975 2.00940 2.02005 2.03054 2.03414 Alpha virt. eigenvalues -- 2.04410 2.05539 2.05868 2.06728 2.07239 Alpha virt. eigenvalues -- 2.08136 2.09453 2.10407 2.11076 2.11213 Alpha virt. eigenvalues -- 2.12622 2.13604 2.15135 2.16560 2.16929 Alpha virt. eigenvalues -- 2.19121 2.19981 2.21667 2.22995 2.24251 Alpha virt. eigenvalues -- 2.24690 2.25016 2.26200 2.27167 2.27424 Alpha virt. eigenvalues -- 2.27990 2.29964 2.30137 2.30577 2.31374 Alpha virt. eigenvalues -- 2.32077 2.32577 2.34550 2.35711 2.36777 Alpha virt. eigenvalues -- 2.37456 2.38811 2.38893 2.39581 2.39980 Alpha virt. eigenvalues -- 2.42144 2.43064 2.43303 2.43850 2.44692 Alpha virt. eigenvalues -- 2.46587 2.46965 2.48108 2.48658 2.49265 Alpha virt. eigenvalues -- 2.49853 2.50991 2.51646 2.52598 2.52762 Alpha virt. eigenvalues -- 2.54351 2.55364 2.56885 2.58465 2.59314 Alpha virt. eigenvalues -- 2.59679 2.60264 2.61352 2.62554 2.63147 Alpha virt. eigenvalues -- 2.63284 2.64069 2.64438 2.65501 2.66097 Alpha virt. eigenvalues -- 2.66751 2.67407 2.69337 2.70116 2.71006 Alpha virt. eigenvalues -- 2.71840 2.74048 2.75811 2.76418 2.77548 Alpha virt. eigenvalues -- 2.80000 2.81780 2.82122 2.82606 2.82685 Alpha virt. eigenvalues -- 2.84195 2.87338 2.88701 2.90208 2.93573 Alpha virt. eigenvalues -- 2.94992 2.96046 2.96952 2.97874 3.03928 Alpha virt. eigenvalues -- 3.04785 3.06263 3.07050 3.09362 3.12230 Alpha virt. eigenvalues -- 3.14076 3.15807 3.17905 3.18244 3.20748 Alpha virt. eigenvalues -- 3.24977 3.25871 3.29872 3.32425 3.35373 Alpha virt. eigenvalues -- 3.38241 3.40771 3.41054 3.43638 3.44225 Alpha virt. eigenvalues -- 3.48164 3.50726 3.51126 3.56564 3.66725 Alpha virt. eigenvalues -- 3.80824 3.82533 3.92597 4.02406 4.04131 Alpha virt. eigenvalues -- 4.04701 4.09124 4.10766 4.11568 4.13235 Alpha virt. eigenvalues -- 4.14415 4.16296 4.17659 4.21644 4.23755 Alpha virt. eigenvalues -- 4.27577 4.32056 4.33084 4.38038 4.40131 Alpha virt. eigenvalues -- 4.40693 4.41773 4.46016 4.51170 4.60696 Alpha virt. eigenvalues -- 4.63791 4.69828 4.77138 4.88791 5.22560 Alpha virt. eigenvalues -- 5.49664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.198472 -0.000000 -0.000003 0.022079 -0.000251 0.000000 2 F -0.000000 9.118509 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.163362 0.000012 0.000001 -0.000000 4 O 0.022079 0.000000 0.000012 8.209328 0.287972 -0.000049 5 H -0.000251 -0.000000 0.000001 0.287972 0.384904 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.760104 7 N -0.000000 0.000000 -0.000006 0.000144 0.000004 -0.068064 8 N -0.000020 -0.000000 -0.000593 -0.003624 -0.000161 -0.075060 9 N -0.077826 -0.000000 -0.000007 0.000247 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000021 0.000001 0.000002 0.453634 12 C 0.000002 -0.000000 -0.000016 0.003329 -0.000423 0.507088 13 C -0.000161 0.000000 -0.002602 -0.066454 0.008415 0.006058 14 C -0.002171 -0.000021 -0.002331 0.194559 -0.025042 -0.000092 15 C 0.000890 0.004508 -0.064836 -0.035923 -0.005595 -0.000239 16 C -0.000040 -0.042933 0.001980 -0.004461 0.004512 -0.000497 17 C -0.000010 0.272069 0.000179 0.000936 -0.000017 -0.000062 18 C 0.000001 -0.043466 0.001726 -0.000007 -0.000034 0.000001 19 C -0.000002 0.004102 -0.038704 -0.000084 0.000007 0.000004 20 C -0.000070 0.000038 0.235134 0.002644 0.000440 0.000028 21 C -0.073415 0.000000 -0.003218 -0.056127 -0.003980 -0.000002 22 C 0.273670 0.000000 0.000957 -0.007822 0.001409 0.000000 23 C 0.317116 0.000000 0.000000 0.000641 -0.000160 0.000000 24 C -0.066355 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002341 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000147 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042019 33 H 0.000027 0.000000 0.000000 0.005275 -0.000215 -0.030192 34 H -0.000070 -0.001171 -0.000017 0.006986 0.001095 0.000034 35 H -0.000000 0.000169 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004444 -0.000000 0.019671 0.002801 -0.000041 -0.000000 37 H -0.027636 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012709 0.003011 -0.000209 -0.000197 43 H 0.000957 -0.000000 0.000176 -0.001758 -0.000296 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000020 -0.077826 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000006 -0.000593 -0.000007 0.000000 0.000021 -0.000016 4 O 0.000144 -0.003624 0.000247 0.000000 0.000001 0.003329 5 H 0.000004 -0.000161 0.000008 0.000000 0.000002 -0.000423 6 N -0.068064 -0.075060 -0.000000 0.000000 0.453634 0.507088 7 N 6.787323 0.281669 -0.000000 0.000000 0.473137 -0.103632 8 N 0.281669 6.734193 0.000000 0.000000 -0.112905 0.377851 9 N -0.000000 0.000000 6.926871 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.706312 0.000000 0.000000 11 C 0.473137 -0.112905 0.000000 0.000000 4.678697 -0.118639 12 C -0.103632 0.377851 0.000000 0.000000 -0.118639 4.675294 13 C -0.051067 0.247625 -0.000028 0.000000 0.008976 -0.043543 14 C 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24 C -0.005720 -0.011687 -0.000186 -0.000181 -0.012563 0.000000 25 C -0.005790 -0.036511 0.002955 0.003121 -0.040188 0.000000 26 C 0.002508 0.372019 -0.027871 0.000509 0.004634 0.000000 27 C 0.000104 -0.029746 0.378562 0.004147 0.000462 -0.000000 28 C 0.000001 0.003602 -0.039414 -0.040380 0.003754 0.000000 29 C 0.000002 0.000532 0.004066 0.379301 -0.033010 -0.000000 30 C -0.000190 0.004546 0.000576 -0.028084 0.376748 -0.000000 31 C 0.000000 -0.000218 -0.006138 -0.006281 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000657 37 H 0.457186 0.002504 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002504 0.554618 -0.004729 0.000015 -0.000132 0.000000 39 H -0.000002 -0.004729 0.537347 -0.000132 0.000015 0.000000 40 H 0.000000 0.000015 -0.000132 0.538098 -0.004624 0.000000 41 H -0.000009 -0.000132 0.000015 -0.004624 0.537309 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506080 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017410 43 1 S 0.000957 2 F -0.000000 3 F 0.000176 4 O -0.001758 5 H -0.000296 6 N 0.000088 7 N 0.002657 8 N -0.035512 9 N -0.000019 10 N 0.000000 11 C -0.000232 12 C -0.000723 13 C 0.383077 14 C -0.038557 15 C 0.006116 16 C 0.000034 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000010 21 C -0.002186 22 C 0.001013 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001139 34 H -0.000007 35 H -0.000000 36 H 0.000046 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017410 43 H 0.522775 Mulliken charges: 1 1 S 0.427639 2 F -0.311802 3 F -0.323583 4 O -0.563684 5 H 0.347649 6 N -0.510572 7 N -0.282487 8 N -0.297458 9 N -0.487345 10 N -0.508089 11 C 0.207344 12 C 0.298521 13 C -0.032046 14 C 0.143542 15 C 0.005031 16 C -0.206123 17 C 0.337512 18 C -0.210615 19 C -0.188004 20 C 0.281460 21 C -0.039746 22 C 0.049201 23 C -0.315582 24 C 0.281313 25 C 0.062610 26 C -0.126839 27 C -0.089475 28 C 0.051807 29 C -0.082444 30 C -0.111879 31 C 0.263241 32 H 0.143760 33 H 0.167379 34 H 0.133692 35 H 0.120769 36 H 0.197802 37 H 0.210617 38 H 0.140616 39 H 0.154395 40 H 0.153960 41 H 0.151538 42 H 0.177744 43 H 0.178631 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.427639 2 F -0.311802 3 F -0.323583 4 O -0.216035 6 N -0.510572 7 N -0.282487 8 N -0.297458 9 N -0.487345 10 N -0.508089 11 C 0.351104 12 C 0.465901 13 C 0.324329 14 C 0.143542 15 C 0.005031 16 C -0.072431 17 C 0.337512 18 C -0.089846 19 C -0.188004 20 C 0.281460 21 C 0.158057 22 C 0.049201 23 C -0.104964 24 C 0.281313 25 C 0.062610 26 C 0.013777 27 C 0.064920 28 C 0.051807 29 C 0.071515 30 C 0.039659 31 C 0.263241 Electronic spatial extent (au): = 101771.5021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7777 Y= -10.3180 Z= 7.9155 Tot= 13.0277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.2109 YY= -330.2576 ZZ= -159.9339 XY= -8.2916 XZ= 42.6516 YZ= -28.7276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9232 YY= -107.1235 ZZ= 63.2002 XY= -8.2916 XZ= 42.6516 YZ= -28.7276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.9752 YYY= -5825.4783 ZZZ= -4875.2379 XYY= -550.1753 XXY= -1384.6202 XXZ= -1133.8547 XZZ= 110.4565 YZZ= -2157.7071 YYZ= -2007.5017 XYZ= 220.0661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7475.7897 YYYY= -82854.8829 ZZZZ= -106445.2889 XXXY= -8288.2178 XXXZ= -5353.7082 YYYX= -10592.6276 YYYZ= -37898.1806 ZZZX= -425.7993 ZZZY= -49555.6232 XXYY= -12343.5336 XXZZ= -12270.4624 YYZZ= -34550.5975 XXYZ= -8913.7031 YYXZ= -829.6682 ZZXY= 336.9495 N-N= 2.822424914968D+03 E-N=-9.753224666139D+03 KE= 1.743621532389D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\01-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm opt=vtight fre q int=ultrafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,2 .2345546466,5.3392414849,7.7628218554\F,-0.205380859,7.3606075306,1.43 89931467\F,3.0141021662,10.0999020288,4.8443940125\O,2.772654947,5.895 5846842,5.090520216\H,1.8284210294,5.7070307584,5.0279161125\N,4.86359 64111,6.2337947986,1.5156698927\N,4.8147769528,8.2376751876,2.55554622 95\N,4.7081633265,7.2320480337,3.4519889017\N,1.9103153692,7.712384529 6,8.7670771626\N,-0.1475210569,9.1806137054,15.9165366758\C,4.90935248 3,7.5865956587,1.4146558557\C,4.7270646132,6.0494949278,2.8128823803\C ,4.4532572075,7.5104763968,4.8403966863\C,2.9613243885,7.2885489513,5. 1760038414\C,2.0675169742,8.0551361258,4.1556297368\C,1.2792539753,7.3 449206397,3.2511731492\C,0.5499371284,8.0530562909,2.3136094061\C,0.52 85691004,9.445549704,2.2924894969\C,1.3444484587,10.1417959545,3.16264 32783\C,2.1093353597,9.4408469602,4.0484554674\C,2.6084398186,7.816491 3945,6.5028348342\C,2.2427546088,7.1008362975,7.6232411659\C,1.7871436 081,5.4991715268,9.3753967688\C,1.6597000035,6.8425630078,9.7489984916 \C,1.274805812,7.3224144907,11.0817287802\C,1.0740599998,6.440064909,1 2.1462528406\C,0.7081204486,6.9139198009,13.3921180279\C,0.5386807235, 8.2871656617,13.5877783414\C,0.7392103311,9.178499892,12.5295173265\C, 1.1045711233,8.6945456068,11.2883443975\C,0.1600420883,8.7804581277,14 .8732927654\H,5.0219365618,8.1050804063,0.4771292922\H,4.642246648,5.1 100202815,3.3304431307\H,1.2627764314,6.266346492,3.2178999081\H,-0.16 96735403,9.9352165848,1.6208197759\H,2.6214370487,8.8902704519,6.62383 15511\H,1.628319974,4.6257022901,9.9856563547\H,1.2059417884,5.3761057 146,12.013725452\H,0.5544915702,6.2289585089,14.2126919931\H,0.6074211 461,10.2390439898,12.6855607612\H,1.2612996551,9.3731341631,10.4633049 954\H,4.7335433004,8.5404133612,5.0252419732\H,5.0439892289,6.84427668 91,5.4657885687\\Version=ES64L-G16RevA.03\HF=-1756.802846\RMSD=3.357e- 09\RMSF=1.065e-06\Dipole=0.3059858,-4.0594061,3.114214\Quadrupole=32.6 558395,-79.6436632,46.9878237,-6.1646291,31.7104392,-21.3582633\PG=C01 [X(C21H13F2N5O1S1)]\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 11 hours 36 minutes 38.4 seconds. Elapsed time: 0 days 2 hours 54 minutes 22.5 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 1 15:18:07 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/6-31G(d,p) F req ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-76,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-71233.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2345546466,5.3392414849,7.7628218554 F,0,-0.205380859,7.3606075306,1.4389931467 F,0,3.0141021662,10.0999020288,4.8443940125 O,0,2.772654947,5.8955846842,5.090520216 H,0,1.8284210294,5.7070307584,5.0279161125 N,0,4.8635964111,6.2337947986,1.5156698927 N,0,4.8147769528,8.2376751876,2.5555462295 N,0,4.7081633265,7.2320480337,3.4519889017 N,0,1.9103153692,7.7123845296,8.7670771626 N,0,-0.1475210569,9.1806137054,15.9165366758 C,0,4.909352483,7.5865956587,1.4146558557 C,0,4.7270646132,6.0494949278,2.8128823803 C,0,4.4532572075,7.5104763968,4.8403966863 C,0,2.9613243885,7.2885489513,5.1760038414 C,0,2.0675169742,8.0551361258,4.1556297368 C,0,1.2792539753,7.3449206397,3.2511731492 C,0,0.5499371284,8.0530562909,2.3136094061 C,0,0.5285691004,9.445549704,2.2924894969 C,0,1.3444484587,10.1417959545,3.1626432783 C,0,2.1093353597,9.4408469602,4.0484554674 C,0,2.6084398186,7.8164913945,6.5028348342 C,0,2.2427546088,7.1008362975,7.6232411659 C,0,1.7871436081,5.4991715268,9.3753967688 C,0,1.6597000035,6.8425630078,9.7489984916 C,0,1.274805812,7.3224144907,11.0817287802 C,0,1.0740599998,6.440064909,12.1462528406 C,0,0.7081204486,6.9139198009,13.3921180279 C,0,0.5386807235,8.2871656617,13.5877783414 C,0,0.7392103311,9.178499892,12.5295173265 C,0,1.1045711233,8.6945456068,11.2883443975 C,0,0.1600420883,8.7804581277,14.8732927654 H,0,5.0219365618,8.1050804063,0.4771292922 H,0,4.642246648,5.1100202815,3.3304431307 H,0,1.2627764314,6.266346492,3.2178999081 H,0,-0.1696735403,9.9352165848,1.6208197759 H,0,2.6214370487,8.8902704519,6.6238315511 H,0,1.628319974,4.6257022901,9.9856563547 H,0,1.2059417884,5.3761057146,12.013725452 H,0,0.5544915702,6.2289585089,14.2126919931 H,0,0.6074211461,10.2390439898,12.6855607612 H,0,1.2612996551,9.3731341631,10.4633049954 H,0,4.7335433004,8.5404133612,5.0252419732 H,0,5.0439892289,6.8442766891,5.4657885687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7671 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6811 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3472 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3735 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9649 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4083 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3573 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3173 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3514 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.317 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3443 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4388 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.339 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3355 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1589 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0772 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5452 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0881 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5581 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.471 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3942 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3905 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3829 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0792 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3928 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3812 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0856 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3642 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3788 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0807 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4002 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0773 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4678 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.3972 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.398 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3823 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0803 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.3974 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0799 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.3981 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.428 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3814 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.08 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.9782 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.1671 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4867 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2649 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7623 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6695 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1585 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1611 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2028 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2291 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5665 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2755 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1573 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5669 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6612 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.626 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8749 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4446 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.1448 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 110.0949 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9648 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.7183 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1863 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.9358 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 112.0853 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.052 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9036 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5697 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3373 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.4991 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.5297 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.8692 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2053 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6979 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.0272 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0368 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.0482 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8458 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.7691 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.9582 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.9391 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.0411 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.6107 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.048 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3366 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7473 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6487 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.5297 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8046 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3629 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8312 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3071 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2553 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4349 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5343 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1421 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3236 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5494 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7296 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7204 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6817 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3394 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9789 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2079 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8448 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9473 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6495 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9455 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.405 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.5877 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.095 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3172 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.992 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9823 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2914 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5949 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0563 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.6693 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -163.2932 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.1908 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.7481 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1991 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7598 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6755 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.4936 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7512 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -174.051 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3414 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2273 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.945 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2149 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.5088 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.6512 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5342 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.2302 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.1104 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.3249 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 167.9107 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.0305 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.4539 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5778 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.4172 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8539 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.4465 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.8448 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.5289 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.4791 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.2296 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.4545 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -50.9466 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.2379 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 71.078 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.894 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.8083 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 112.2192 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.6952 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -126.4124 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.6732 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.5798 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.5862 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -112.223 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.611 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.8006 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.3654 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -176.7335 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.4499 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.656 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.6276 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.5963 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 179.7338 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.3951 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.7424 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.729 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.317 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.3069 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7391 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.6876 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.2495 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.4026 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.6602 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.3498 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.5646 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.3618 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.6938 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 5.1674 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.2017 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6544 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9765 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1909 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5938 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3863 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0166 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.6353 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.4175 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.9946 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -175.9525 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8142 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4728 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1329 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5801 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8256 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0925 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1227 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9592 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0441 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9588 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6747 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2401 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0564 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9698 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8587 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1151 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0665 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9787 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9597 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0049 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0238 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9409 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9308 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0137 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234555 5.339241 7.762822 2 9 0 -0.205381 7.360608 1.438993 3 9 0 3.014102 10.099902 4.844394 4 8 0 2.772655 5.895585 5.090520 5 1 0 1.828421 5.707031 5.027916 6 7 0 4.863596 6.233795 1.515670 7 7 0 4.814777 8.237675 2.555546 8 7 0 4.708163 7.232048 3.451989 9 7 0 1.910315 7.712385 8.767077 10 7 0 -0.147521 9.180614 15.916537 11 6 0 4.909352 7.586596 1.414656 12 6 0 4.727065 6.049495 2.812882 13 6 0 4.453257 7.510476 4.840397 14 6 0 2.961324 7.288549 5.176004 15 6 0 2.067517 8.055136 4.155630 16 6 0 1.279254 7.344921 3.251173 17 6 0 0.549937 8.053056 2.313609 18 6 0 0.528569 9.445550 2.292489 19 6 0 1.344448 10.141796 3.162643 20 6 0 2.109335 9.440847 4.048455 21 6 0 2.608440 7.816491 6.502835 22 6 0 2.242755 7.100836 7.623241 23 6 0 1.787144 5.499172 9.375397 24 6 0 1.659700 6.842563 9.748998 25 6 0 1.274806 7.322414 11.081729 26 6 0 1.074060 6.440065 12.146253 27 6 0 0.708120 6.913920 13.392118 28 6 0 0.538681 8.287166 13.587778 29 6 0 0.739210 9.178500 12.529517 30 6 0 1.104571 8.694546 11.288344 31 6 0 0.160042 8.780458 14.873293 32 1 0 5.021937 8.105080 0.477129 33 1 0 4.642247 5.110020 3.330443 34 1 0 1.262776 6.266346 3.217900 35 1 0 -0.169674 9.935217 1.620820 36 1 0 2.621437 8.890270 6.623832 37 1 0 1.628320 4.625702 9.985656 38 1 0 1.205942 5.376106 12.013725 39 1 0 0.554492 6.228959 14.212692 40 1 0 0.607421 10.239044 12.685561 41 1 0 1.261300 9.373134 10.463305 42 1 0 4.733543 8.540413 5.025242 43 1 0 5.043989 6.844277 5.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073190 0.000000 3 F 5.638156 5.428219 0.000000 4 O 2.782133 4.934434 4.218431 0.000000 5 H 2.789251 4.444214 4.553772 0.964909 0.000000 6 N 6.836592 5.193276 5.426584 4.155235 4.671792 7 N 6.494165 5.217080 3.456753 4.010205 4.629805 8 N 5.318340 5.311459 3.610155 2.866551 3.619688 9 N 2.597204 7.635492 4.722926 4.190640 4.243757 10 N 9.322741 14.591608 11.551333 11.684240 11.598801 11 C 7.245989 5.119781 4.655297 4.575694 5.106912 12 C 5.587394 5.285414 4.844283 3.005169 3.664122 13 C 4.263505 5.770175 2.962483 2.344112 3.190195 14 C 3.319581 4.898823 2.831335 1.408280 1.951051 15 C 4.518387 3.609508 2.356159 2.456604 2.516277 16 C 5.028948 2.342730 3.624634 2.777412 2.478121 17 C 6.316379 1.347199 4.082470 4.160095 3.808650 18 C 7.049588 2.369414 3.621915 5.046499 4.811309 19 C 6.709580 3.620490 2.370187 4.877171 4.835351 20 C 5.534922 4.061355 1.373490 3.754301 3.870354 21 C 2.804305 5.811016 2.851132 2.389871 2.689542 22 C 1.767135 6.656258 4.160693 2.854488 2.974908 23 C 1.681116 8.391758 6.572833 4.414583 4.352643 24 C 2.556429 8.532472 6.041507 4.882300 4.858654 25 C 3.983621 9.755755 7.045845 6.338294 6.290040 26 C 4.666158 10.822651 8.394958 7.277709 7.195632 27 C 6.041406 11.996300 9.409124 8.614861 8.524760 28 C 6.745099 12.206765 9.266094 9.105696 9.032816 29 C 6.300583 11.278152 8.067542 8.381593 8.337356 30 C 4.996422 10.025222 6.866282 7.002122 6.974394 31 C 8.167274 13.514064 10.510252 10.528574 10.448009 32 H 8.276514 5.366961 5.204202 5.587890 6.054655 33 H 5.049307 5.669411 5.462767 2.685211 3.339978 34 H 4.739219 2.552920 4.517607 2.433907 1.977106 35 H 8.039122 2.581269 4.533760 6.083974 5.786039 36 H 3.749238 6.100272 2.187188 3.367797 3.648128 37 H 2.411981 9.159018 7.636742 5.185023 5.078238 38 H 4.373738 10.851500 8.773996 7.117248 7.021291 39 H 6.724212 12.846222 10.430671 9.393903 9.287379 40 H 7.133652 11.637497 8.203376 9.013241 8.981620 41 H 4.950972 9.361603 5.930655 6.576045 6.580683 42 H 4.897631 6.216598 2.328345 3.293093 4.058054 43 H 3.928666 6.636081 3.886601 2.489940 3.438741 6 7 8 9 10 6 N 0.000000 7 N 2.258155 0.000000 8 N 2.184033 1.351393 0.000000 9 N 7.968124 6.877132 6.025682 0.000000 10 N 15.529971 14.283893 13.518119 7.583216 0.000000 11 C 1.357338 1.316997 2.077717 7.941546 15.440771 12 C 1.317334 2.205005 1.344339 6.793505 14.327290 13 C 3.584983 2.424883 1.438811 4.682536 12.109393 14 C 4.257839 3.347077 2.454968 3.765643 11.340365 15 C 4.254966 3.184498 2.854049 4.626839 12.020484 16 C 4.134499 3.712254 3.436639 5.564033 12.876991 17 C 4.749113 4.275684 4.388714 6.604085 13.667387 18 C 5.450805 4.460912 4.869603 6.843491 13.643385 19 C 5.510844 4.004675 4.457009 6.134486 12.876787 20 C 4.928097 3.315994 3.462437 5.029173 12.083562 21 C 5.697585 4.541630 3.749410 2.371710 9.903228 22 C 6.702462 5.795622 4.847144 1.338980 8.877930 23 C 8.472281 7.948354 6.828029 2.298594 7.751287 24 C 8.855690 7.977882 7.006936 1.335503 6.838937 25 C 10.274921 9.277116 8.367141 2.431781 5.371339 26 C 11.287711 10.450168 9.456435 3.706339 4.818496 27 C 12.600816 11.663972 10.719502 4.844979 3.498959 28 C 12.986802 11.832058 11.010544 5.044890 2.586936 29 C 12.123806 10.815521 10.096672 4.204395 3.501171 30 C 10.755963 9.499270 8.748328 2.823234 4.819145 31 C 14.388711 13.179076 12.390689 6.441281 1.158912 32 H 2.146007 2.092920 3.116156 8.863387 16.317333 33 H 2.145989 3.226834 2.126528 6.617608 14.068453 34 H 3.983033 4.116012 3.585815 5.770936 13.104857 35 H 6.248631 5.347907 5.869718 7.767646 14.315636 36 H 6.178791 4.667715 4.143032 2.546883 9.700814 37 H 9.208347 8.854738 7.679016 3.330475 7.686102 38 H 11.150033 10.519954 9.434692 4.061412 5.615877 39 H 13.408310 12.572749 11.578079 5.804613 3.479681 40 H 12.606487 11.150090 10.541203 4.841080 3.482731 41 H 10.143578 8.743519 8.100844 2.460996 5.635563 42 H 4.201726 2.489507 2.046360 4.759998 11.952194 43 H 4.001083 3.234750 2.078108 4.633792 11.900772 11 12 13 14 15 11 C 0.000000 12 C 2.085892 0.000000 13 C 3.456807 2.514011 0.000000 14 C 4.246338 3.199599 1.545234 0.000000 15 C 3.975990 3.591484 2.541125 1.558111 0.000000 16 C 4.075392 3.709127 3.553496 2.556856 1.394205 17 C 4.475512 4.659606 4.681341 3.820021 2.386649 18 C 4.839170 5.425068 5.063548 4.345757 2.787992 19 C 4.721552 5.320841 4.404928 3.848237 2.421363 20 C 4.267932 4.458746 3.138068 2.574808 1.390478 21 C 5.588973 4.607233 2.502138 1.470963 2.420521 22 C 6.774455 5.515131 3.577478 2.557450 3.600795 23 C 8.802211 7.211975 5.632028 4.713329 5.818723 24 C 8.976363 7.625444 5.687217 4.775501 5.737806 25 C 10.331119 9.050538 7.006579 6.141912 7.009716 26 C 11.453872 10.030393 8.120363 7.270905 8.212519 27 C 12.710722 11.349862 9.354885 8.527708 9.405480 28 C 12.952933 11.774893 9.614772 8.810470 9.558065 29 C 11.977662 10.959318 8.700519 7.910997 8.552680 30 C 10.639250 9.589171 7.361504 6.541029 7.225768 31 C 14.321877 13.182160 10.986517 10.203450 10.910218 32 H 1.077245 3.125400 4.440164 5.195408 4.718311 33 H 3.142453 1.075953 2.842159 3.313243 3.997984 34 H 4.276946 3.494618 3.789396 2.786420 2.174100 35 H 5.599556 6.363795 6.133232 5.426540 3.868460 36 H 5.836920 5.198750 2.905174 2.185690 2.663888 37 H 9.643346 7.942172 6.540328 5.656891 6.778135 38 H 11.442980 9.874577 8.158262 7.313908 8.346807 39 H 13.586674 12.140767 10.231451 9.411552 10.332893 40 H 12.352141 11.488845 9.153258 8.404744 8.925304 41 H 9.918571 9.032556 6.728684 5.932211 6.494141 42 H 3.738584 3.331554 1.083281 2.175007 2.845947 43 H 4.120782 2.787477 1.088072 2.149150 3.470171 16 17 18 19 20 16 C 0.000000 17 C 1.382890 0.000000 18 C 2.428012 1.392817 0.000000 19 C 2.799035 2.390594 1.381154 0.000000 20 C 2.391151 2.714291 2.362681 1.364201 0.000000 21 C 3.544350 4.673650 4.970584 4.261642 2.985233 22 C 4.483625 5.653719 6.070669 5.472780 4.274640 23 C 6.416452 7.610640 8.205211 7.768413 6.634525 24 C 6.528310 7.614583 7.978378 7.373222 6.280879 25 C 7.830589 8.828317 9.072778 8.406288 7.392640 26 C 8.943339 9.977842 10.316354 9.720142 8.697747 27 C 10.166156 11.138043 11.386094 10.745522 9.780225 28 C 10.405848 11.276605 11.354537 10.619433 9.736355 29 C 9.473190 10.279456 10.242677 9.435708 8.595026 30 C 8.151572 9.014710 9.045507 8.257063 7.347279 31 C 11.763803 12.586770 12.603760 11.848855 11.018755 32 H 4.720258 4.834681 5.028195 4.988398 4.798113 33 H 4.038661 5.142218 6.066012 6.018504 5.068258 34 H 1.079213 2.125609 3.391575 3.876704 3.388796 35 H 3.386307 2.130804 1.085567 2.170820 3.366259 36 H 3.945173 4.854900 4.842412 3.895746 2.682899 37 H 7.271125 8.471716 9.144681 8.778461 7.659461 38 H 8.981310 10.084079 10.560381 10.053489 8.987979 39 H 11.041990 12.038086 12.346593 11.748953 10.772440 40 H 9.891157 10.599963 10.423617 9.551891 8.802980 41 H 7.491917 8.286506 8.203924 7.341486 6.471016 42 H 4.063082 5.009294 5.095980 4.185650 2.941319 43 H 4.396407 5.620844 6.101268 5.464862 4.166918 21 22 23 24 25 21 C 0.000000 22 C 1.378839 0.000000 23 C 3.781020 2.417222 0.000000 24 C 3.519407 2.219347 1.400186 0.000000 25 C 4.794681 3.598216 2.549171 1.467846 0.000000 26 C 6.008081 4.718061 3.011878 2.500361 1.397158 27 C 7.203338 5.972435 4.393160 3.766021 2.413690 28 C 7.396071 6.315612 5.203434 4.252034 2.784405 29 C 6.455229 5.536143 4.958235 3.746357 2.414127 30 C 5.092514 4.155521 3.786250 2.471355 1.398003 31 C 8.774306 7.728006 6.606146 5.680035 4.212428 32 H 6.497490 7.732999 9.820072 9.943146 11.274355 33 H 4.639550 5.305566 6.696605 7.286641 8.735947 34 H 3.873572 4.589527 6.227221 6.568472 7.934433 35 H 6.003414 7.062760 9.145550 8.886979 9.920789 36 H 1.080653 2.084297 4.445977 3.858071 4.913699 37 H 4.824087 3.476323 1.077307 2.229678 2.932338 38 H 6.188085 4.829703 2.704389 2.735943 2.159046 39 H 8.135162 6.857934 5.044943 4.639241 3.393734 40 H 6.935340 6.176548 5.900451 4.611591 3.394762 41 H 4.463546 3.767301 4.058034 2.659464 2.141981 42 H 2.687640 3.876340 6.070772 5.886007 7.080072 43 H 2.820030 3.545044 5.263211 5.458874 6.780424 26 27 28 29 30 26 C 0.000000 27 C 1.382256 0.000000 28 C 2.403416 1.397425 0.000000 29 C 2.785326 2.423504 1.398072 0.000000 30 C 2.412389 2.784540 2.402829 1.381380 0.000000 31 C 3.708047 2.445043 1.428024 2.446867 3.708284 32 H 12.430867 13.668387 13.857195 12.835655 11.514148 33 H 9.603097 10.953023 11.495496 10.789309 9.417652 34 H 8.932037 10.209883 10.589731 9.770413 8.429309 35 H 11.160094 12.184507 12.100658 10.972619 9.829751 36 H 6.236587 7.305918 7.293707 6.205077 4.908856 37 H 2.875290 4.205554 5.250610 5.290530 4.304276 38 H 1.080262 2.124303 3.375967 3.865499 3.398308 39 H 2.141188 1.079868 2.151042 3.401028 3.864391 40 H 3.865339 3.400855 2.151407 1.080033 2.141226 41 H 3.386778 3.864154 3.385829 2.140022 1.079693 42 H 8.277202 9.426247 9.538241 8.525022 7.240141 43 H 7.781538 9.035005 9.399279 8.595114 7.269434 31 32 33 34 35 31 C 0.000000 32 H 15.209986 0.000000 33 H 12.915094 4.154028 0.000000 34 H 11.974346 5.002405 3.573594 0.000000 35 H 13.306773 5.622299 7.025661 4.250081 0.000000 36 H 8.609537 6.645365 5.405587 4.509025 5.823430 37 H 6.580792 10.678707 7.321897 6.973368 10.069469 38 H 4.567346 12.454002 9.342290 8.840945 11.431986 39 H 2.664983 14.565150 11.678403 11.017646 13.145950 40 H 2.667169 13.156274 11.406355 10.288266 11.096156 41 H 4.583888 10.745886 8.971213 7.883402 8.975142 42 H 10.860877 4.577992 3.827306 4.525935 6.130016 43 H 10.775104 5.145564 2.780062 4.436730 7.177742 36 37 38 39 40 36 H 0.000000 37 H 5.520388 0.000000 38 H 6.588166 2.203310 0.000000 39 H 8.303352 4.646651 2.446875 0.000000 40 H 6.528400 6.311998 4.945479 4.291354 0.000000 41 H 4.101791 4.785495 4.287552 4.944019 2.473010 42 H 2.671869 7.040816 8.443679 10.354542 8.865140 43 H 3.375783 6.084248 7.730563 9.851016 9.128674 41 42 43 41 H 0.000000 42 H 6.505569 0.000000 43 H 6.758626 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354713 0.0584636 0.0556851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4601162441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4249149680 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-71233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2897 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1272. Error on total polarization charges = 0.00928 SCF Done: E(RPW6B95D3) = -1756.80284603 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.41750615D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.63D+03 2.13D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.98D+02 3.40D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.67D+00 2.52D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.32D-02 1.42D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.72D-05 8.52D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.58D-07 2.97D-05. 73 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.56D-10 1.25D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.70D-13 3.64D-08. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 6.76D-16 1.49D-09. 3 vectors produced by pass 9 Test12= 4.44D-14 1.00D-09 XBig12= 9.29D-16 1.60D-09. 3 vectors produced by pass 10 Test12= 4.44D-14 1.00D-09 XBig12= 2.71D-15 3.12D-09. 3 vectors produced by pass 11 Test12= 4.44D-14 1.00D-09 XBig12= 8.51D-16 1.61D-09. 1 vectors produced by pass 12 Test12= 4.44D-14 1.00D-09 XBig12= 4.93D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 863 with 132 vectors. Isotropic polarizability for W= 0.000000 607.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33694 -24.89496 -24.89084 -19.36176 -14.57459 Alpha occ. eigenvalues -- -14.51981 -14.50786 -14.49235 -14.47495 -10.42206 Alpha occ. eigenvalues -- -10.41148 -10.39279 -10.39124 -10.38883 -10.38451 Alpha occ. eigenvalues -- -10.37851 -10.37652 -10.37241 -10.36785 -10.36223 Alpha occ. eigenvalues -- -10.35577 -10.35500 -10.34593 -10.34442 -10.34337 Alpha occ. eigenvalues -- -10.34063 -10.33565 -10.32294 -10.31324 -10.28636 Alpha occ. eigenvalues -- -8.12325 -6.05970 -6.05619 -6.05443 -1.25507 Alpha occ. eigenvalues -- -1.24444 -1.12000 -1.10649 -1.03516 -0.94799 Alpha occ. eigenvalues -- -0.94129 -0.91751 -0.89707 -0.87836 -0.86831 Alpha occ. eigenvalues -- -0.86520 -0.83462 -0.80185 -0.80035 -0.77231 Alpha occ. eigenvalues -- -0.76253 -0.74598 -0.69590 -0.68622 -0.65910 Alpha occ. eigenvalues -- -0.65594 -0.63974 -0.63098 -0.62654 -0.61637 Alpha occ. eigenvalues -- -0.60308 -0.59114 -0.57345 -0.56838 -0.55327 Alpha occ. eigenvalues -- -0.54494 -0.53813 -0.52567 -0.51586 -0.51553 Alpha occ. eigenvalues -- -0.49952 -0.49056 -0.48480 -0.48055 -0.47716 Alpha occ. eigenvalues -- -0.47618 -0.46407 -0.46159 -0.45547 -0.45305 Alpha occ. eigenvalues -- -0.44529 -0.44153 -0.43716 -0.43261 -0.43024 Alpha occ. eigenvalues -- -0.42655 -0.40713 -0.40537 -0.39309 -0.39136 Alpha occ. eigenvalues -- -0.38940 -0.38378 -0.37671 -0.36506 -0.35888 Alpha occ. eigenvalues -- -0.35254 -0.34363 -0.34129 -0.33202 -0.32902 Alpha occ. eigenvalues -- -0.30960 -0.30179 -0.29500 -0.28518 -0.27382 Alpha occ. eigenvalues -- -0.26788 -0.24640 -0.19533 Alpha virt. eigenvalues -- -0.15358 -0.07019 -0.02085 -0.01048 0.00678 Alpha virt. eigenvalues -- 0.01225 0.01590 0.02126 0.03788 0.04118 Alpha virt. eigenvalues -- 0.06084 0.07087 0.08938 0.10715 0.10885 Alpha virt. eigenvalues -- 0.11463 0.12362 0.13357 0.14479 0.14779 Alpha virt. eigenvalues -- 0.15508 0.15869 0.16416 0.17394 0.17583 Alpha virt. eigenvalues -- 0.18196 0.18296 0.18389 0.18981 0.19918 Alpha virt. eigenvalues -- 0.20459 0.21165 0.21378 0.22664 0.22953 Alpha virt. eigenvalues -- 0.23750 0.24788 0.25410 0.26430 0.27759 Alpha virt. eigenvalues -- 0.28065 0.29319 0.30129 0.30815 0.31294 Alpha virt. eigenvalues -- 0.32853 0.33305 0.34990 0.35224 0.35813 Alpha virt. eigenvalues -- 0.36823 0.37846 0.39297 0.40574 0.40932 Alpha virt. eigenvalues -- 0.42056 0.44023 0.45214 0.45686 0.47113 Alpha virt. eigenvalues -- 0.47987 0.48975 0.49762 0.49843 0.50514 Alpha virt. eigenvalues -- 0.50791 0.51936 0.52579 0.53508 0.53627 Alpha virt. eigenvalues -- 0.53954 0.54635 0.55328 0.55534 0.56160 Alpha virt. eigenvalues -- 0.56389 0.56858 0.57442 0.58151 0.58258 Alpha virt. eigenvalues -- 0.58996 0.59741 0.60050 0.60258 0.60555 Alpha virt. eigenvalues -- 0.61429 0.62004 0.62556 0.62763 0.63071 Alpha virt. eigenvalues -- 0.64339 0.64707 0.65343 0.66364 0.66679 Alpha virt. eigenvalues -- 0.66854 0.67434 0.67560 0.68028 0.68993 Alpha virt. eigenvalues -- 0.70740 0.70808 0.71526 0.71816 0.72843 Alpha virt. eigenvalues -- 0.73025 0.73217 0.74054 0.75077 0.76297 Alpha virt. eigenvalues -- 0.76718 0.77239 0.77739 0.77949 0.78830 Alpha virt. eigenvalues -- 0.79212 0.79512 0.80057 0.80496 0.80972 Alpha virt. eigenvalues -- 0.82424 0.82785 0.83520 0.83809 0.84342 Alpha virt. eigenvalues -- 0.84612 0.85147 0.86080 0.86720 0.87006 Alpha virt. eigenvalues -- 0.87323 0.88019 0.88740 0.88904 0.89341 Alpha virt. eigenvalues -- 0.90335 0.90599 0.90901 0.92130 0.92923 Alpha virt. eigenvalues -- 0.93314 0.94319 0.94708 0.95480 0.96776 Alpha virt. eigenvalues -- 0.98297 0.99151 0.99461 1.00507 1.01743 Alpha virt. eigenvalues -- 1.01942 1.03137 1.04575 1.05620 1.06583 Alpha virt. eigenvalues -- 1.07996 1.10524 1.11266 1.12002 1.13540 Alpha virt. eigenvalues -- 1.14006 1.15720 1.16777 1.17033 1.18364 Alpha virt. eigenvalues -- 1.19737 1.21520 1.21876 1.22963 1.23352 Alpha virt. eigenvalues -- 1.24170 1.24852 1.25376 1.25768 1.27596 Alpha virt. eigenvalues -- 1.28227 1.29993 1.30347 1.30811 1.31358 Alpha virt. eigenvalues -- 1.32157 1.33544 1.35346 1.35812 1.35995 Alpha virt. eigenvalues -- 1.36558 1.37063 1.37381 1.37762 1.38698 Alpha virt. eigenvalues -- 1.39282 1.40611 1.41763 1.42576 1.43384 Alpha virt. eigenvalues -- 1.44038 1.44682 1.46214 1.47309 1.47647 Alpha virt. eigenvalues -- 1.47937 1.49328 1.50124 1.50371 1.50962 Alpha virt. eigenvalues -- 1.51839 1.52994 1.53869 1.54230 1.56583 Alpha virt. eigenvalues -- 1.58215 1.59325 1.61884 1.63152 1.63798 Alpha virt. eigenvalues -- 1.66769 1.67120 1.68719 1.70418 1.71938 Alpha virt. eigenvalues -- 1.73196 1.74565 1.75987 1.76289 1.77133 Alpha virt. eigenvalues -- 1.77972 1.78325 1.79144 1.79736 1.80848 Alpha virt. eigenvalues -- 1.82170 1.82366 1.83420 1.84431 1.85004 Alpha virt. eigenvalues -- 1.85615 1.87632 1.88410 1.88756 1.89113 Alpha virt. eigenvalues -- 1.89986 1.91106 1.91525 1.92057 1.92204 Alpha virt. eigenvalues -- 1.92842 1.93111 1.95202 1.95823 1.95960 Alpha virt. eigenvalues -- 1.96335 1.96777 1.97231 1.98569 1.99760 Alpha virt. eigenvalues -- 1.99975 2.00940 2.02005 2.03054 2.03414 Alpha virt. eigenvalues -- 2.04410 2.05539 2.05868 2.06728 2.07239 Alpha virt. eigenvalues -- 2.08136 2.09453 2.10407 2.11076 2.11213 Alpha virt. eigenvalues -- 2.12622 2.13604 2.15135 2.16560 2.16929 Alpha virt. eigenvalues -- 2.19121 2.19981 2.21667 2.22995 2.24251 Alpha virt. eigenvalues -- 2.24690 2.25016 2.26200 2.27167 2.27424 Alpha virt. eigenvalues -- 2.27990 2.29964 2.30137 2.30577 2.31374 Alpha virt. eigenvalues -- 2.32077 2.32577 2.34550 2.35711 2.36777 Alpha virt. eigenvalues -- 2.37456 2.38811 2.38893 2.39581 2.39980 Alpha virt. eigenvalues -- 2.42144 2.43064 2.43303 2.43850 2.44692 Alpha virt. eigenvalues -- 2.46587 2.46965 2.48108 2.48658 2.49265 Alpha virt. eigenvalues -- 2.49853 2.50991 2.51646 2.52598 2.52762 Alpha virt. eigenvalues -- 2.54351 2.55364 2.56885 2.58465 2.59314 Alpha virt. eigenvalues -- 2.59679 2.60264 2.61352 2.62554 2.63147 Alpha virt. eigenvalues -- 2.63284 2.64069 2.64438 2.65501 2.66097 Alpha virt. eigenvalues -- 2.66751 2.67407 2.69337 2.70116 2.71006 Alpha virt. eigenvalues -- 2.71840 2.74048 2.75811 2.76418 2.77548 Alpha virt. eigenvalues -- 2.80000 2.81780 2.82122 2.82606 2.82685 Alpha virt. eigenvalues -- 2.84195 2.87338 2.88701 2.90208 2.93573 Alpha virt. eigenvalues -- 2.94992 2.96046 2.96952 2.97874 3.03928 Alpha virt. eigenvalues -- 3.04785 3.06263 3.07050 3.09362 3.12230 Alpha virt. eigenvalues -- 3.14076 3.15807 3.17905 3.18244 3.20748 Alpha virt. eigenvalues -- 3.24977 3.25871 3.29872 3.32425 3.35373 Alpha virt. eigenvalues -- 3.38241 3.40771 3.41054 3.43638 3.44225 Alpha virt. eigenvalues -- 3.48164 3.50726 3.51126 3.56564 3.66725 Alpha virt. eigenvalues -- 3.80824 3.82533 3.92597 4.02406 4.04131 Alpha virt. eigenvalues -- 4.04701 4.09124 4.10766 4.11568 4.13235 Alpha virt. eigenvalues -- 4.14415 4.16296 4.17659 4.21644 4.23755 Alpha virt. eigenvalues -- 4.27577 4.32056 4.33084 4.38038 4.40131 Alpha virt. eigenvalues -- 4.40693 4.41773 4.46016 4.51170 4.60696 Alpha virt. eigenvalues -- 4.63791 4.69828 4.77138 4.88791 5.22560 Alpha virt. eigenvalues -- 5.49664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.198473 -0.000000 -0.000003 0.022079 -0.000251 0.000000 2 F -0.000000 9.118509 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.163362 0.000012 0.000001 -0.000000 4 O 0.022079 0.000000 0.000012 8.209328 0.287972 -0.000049 5 H -0.000251 -0.000000 0.000001 0.287972 0.384904 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.760104 7 N -0.000000 0.000000 -0.000006 0.000144 0.000004 -0.068064 8 N -0.000020 -0.000000 -0.000593 -0.003624 -0.000161 -0.075060 9 N -0.077826 -0.000000 -0.000007 0.000247 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000021 0.000001 0.000002 0.453634 12 C 0.000002 -0.000000 -0.000016 0.003329 -0.000423 0.507088 13 C -0.000161 0.000000 -0.002602 -0.066454 0.008415 0.006058 14 C -0.002171 -0.000021 -0.002331 0.194559 -0.025042 -0.000092 15 C 0.000890 0.004508 -0.064836 -0.035923 -0.005595 -0.000239 16 C -0.000040 -0.042933 0.001980 -0.004461 0.004512 -0.000497 17 C -0.000010 0.272069 0.000179 0.000936 -0.000017 -0.000062 18 C 0.000001 -0.043466 0.001726 -0.000007 -0.000034 0.000001 19 C -0.000002 0.004102 -0.038704 -0.000084 0.000007 0.000004 20 C -0.000070 0.000038 0.235134 0.002644 0.000440 0.000028 21 C -0.073415 0.000000 -0.003218 -0.056127 -0.003980 -0.000002 22 C 0.273670 0.000000 0.000957 -0.007822 0.001409 0.000000 23 C 0.317116 0.000000 0.000000 0.000641 -0.000160 0.000000 24 C -0.066355 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002341 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000147 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042019 33 H 0.000027 0.000000 0.000000 0.005275 -0.000215 -0.030192 34 H -0.000070 -0.001171 -0.000017 0.006986 0.001095 0.000034 35 H -0.000000 0.000169 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004444 -0.000000 0.019671 0.002801 -0.000041 -0.000000 37 H -0.027636 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012709 0.003011 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0.000620 -0.000126 16 C -0.001060 0.004160 -0.000000 0.000000 0.000537 0.003489 17 C 0.000138 -0.000203 -0.000000 0.000000 0.000346 0.000012 18 C -0.000133 0.000056 0.000000 0.000000 0.000001 0.000004 19 C 0.000112 -0.000260 -0.000001 0.000000 -0.000004 -0.000031 20 C 0.004652 -0.002826 -0.000024 0.000000 0.000066 -0.000029 21 C -0.000136 0.004900 -0.045096 0.000000 -0.000007 0.000389 22 C -0.000001 -0.000017 0.375937 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111228 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464539 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064008 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005321 -0.000098 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000127 -0.000007 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.099602 0.000000 0.000000 29 C -0.000000 0.000000 0.000657 0.000030 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010941 -0.000097 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.900454 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0.001339 0.005263 -0.039368 0.242917 -0.039840 0.004895 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005790 0.002508 0.000104 0.000001 0.000002 -0.000190 38 H -0.036511 0.372019 -0.029746 0.003602 0.000532 0.004546 39 H 0.002955 -0.027871 0.378562 -0.039414 0.004066 0.000576 40 H 0.003121 0.000509 0.004147 -0.040380 0.379301 -0.028084 41 H -0.040188 0.004634 0.000462 0.003754 -0.033010 0.376748 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000027 -0.000070 -0.000000 0.004444 2 F 0.000000 -0.000000 0.000000 -0.001171 0.000169 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000011 0.019671 4 O 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-0.040188 0.000000 26 C 0.002508 0.372019 -0.027871 0.000509 0.004634 0.000000 27 C 0.000104 -0.029746 0.378562 0.004147 0.000462 -0.000000 28 C 0.000001 0.003602 -0.039414 -0.040380 0.003754 0.000000 29 C 0.000002 0.000532 0.004066 0.379301 -0.033010 -0.000000 30 C -0.000190 0.004546 0.000576 -0.028084 0.376748 -0.000000 31 C 0.000000 -0.000218 -0.006138 -0.006281 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000657 37 H 0.457186 0.002504 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002504 0.554618 -0.004729 0.000015 -0.000132 0.000000 39 H -0.000002 -0.004729 0.537347 -0.000132 0.000015 0.000000 40 H 0.000000 0.000015 -0.000132 0.538098 -0.004624 0.000000 41 H -0.000009 -0.000132 0.000015 -0.004624 0.537309 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506080 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017410 43 1 S 0.000957 2 F -0.000000 3 F 0.000176 4 O -0.001758 5 H -0.000296 6 N 0.000088 7 N 0.002657 8 N -0.035512 9 N -0.000019 10 N 0.000000 11 C -0.000232 12 C -0.000723 13 C 0.383077 14 C -0.038557 15 C 0.006116 16 C 0.000034 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000010 21 C -0.002186 22 C 0.001013 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001139 34 H -0.000007 35 H -0.000000 36 H 0.000046 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017410 43 H 0.522775 Mulliken charges: 1 1 S 0.427639 2 F -0.311802 3 F -0.323583 4 O -0.563684 5 H 0.347649 6 N -0.510572 7 N -0.282487 8 N -0.297458 9 N -0.487345 10 N -0.508087 11 C 0.207344 12 C 0.298521 13 C -0.032046 14 C 0.143542 15 C 0.005031 16 C -0.206124 17 C 0.337512 18 C -0.210614 19 C -0.188004 20 C 0.281459 21 C -0.039747 22 C 0.049201 23 C -0.315581 24 C 0.281313 25 C 0.062610 26 C -0.126839 27 C -0.089475 28 C 0.051806 29 C -0.082445 30 C -0.111879 31 C 0.263239 32 H 0.143760 33 H 0.167379 34 H 0.133692 35 H 0.120769 36 H 0.197803 37 H 0.210617 38 H 0.140616 39 H 0.154395 40 H 0.153960 41 H 0.151538 42 H 0.177744 43 H 0.178631 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.427639 2 F -0.311802 3 F -0.323583 4 O -0.216035 6 N -0.510572 7 N -0.282487 8 N -0.297458 9 N -0.487345 10 N -0.508087 11 C 0.351104 12 C 0.465901 13 C 0.324329 14 C 0.143542 15 C 0.005031 16 C -0.072431 17 C 0.337512 18 C -0.089846 19 C -0.188004 20 C 0.281459 21 C 0.158056 22 C 0.049201 23 C -0.104964 24 C 0.281313 25 C 0.062610 26 C 0.013777 27 C 0.064920 28 C 0.051806 29 C 0.071515 30 C 0.039659 31 C 0.263239 APT charges: 1 1 S 0.508044 2 F -0.818815 3 F -0.340997 4 O -0.518020 5 H 0.231270 6 N -0.611940 7 N -0.305065 8 N -0.409428 9 N 0.149154 10 N -0.592756 11 C 0.311477 12 C 0.425454 13 C 0.565870 14 C -0.012986 15 C 0.411680 16 C -0.275611 17 C 0.785494 18 C 0.685644 19 C -0.990335 20 C 0.107675 21 C 0.737972 22 C -0.216269 23 C -0.705225 24 C -0.199221 25 C 0.193569 26 C -0.175281 27 C 0.057161 28 C -0.082336 29 C 0.001974 30 C -0.210631 31 C 0.482585 32 H 0.070184 33 H 0.118549 34 H 0.113043 35 H -0.095142 36 H 0.074379 37 H 0.177193 38 H 0.086664 39 H 0.053523 40 H 0.057960 41 H 0.106853 42 H 0.059960 43 H -0.013274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.508044 2 F -0.818815 3 F -0.340997 4 O -0.286750 6 N -0.611940 7 N -0.305065 8 N -0.409428 9 N 0.149154 10 N -0.592756 11 C 0.381661 12 C 0.544002 13 C 0.612556 14 C -0.012986 15 C 0.411680 16 C -0.162568 17 C 0.785494 18 C 0.590502 19 C -0.990335 20 C 0.107675 21 C 0.812350 22 C -0.216269 23 C -0.528032 24 C -0.199221 25 C 0.193569 26 C -0.088617 27 C 0.110684 28 C -0.082336 29 C 0.059933 30 C -0.103778 31 C 0.482585 Electronic spatial extent (au): = 101771.5020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7777 Y= -10.3180 Z= 7.9155 Tot= 13.0277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.2109 YY= -330.2574 ZZ= -159.9338 XY= -8.2917 XZ= 42.6515 YZ= -28.7276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9231 YY= -107.1234 ZZ= 63.2002 XY= -8.2917 XZ= 42.6515 YZ= -28.7276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.9753 YYY= -5825.4762 ZZZ= -4875.2348 XYY= -550.1758 XXY= -1384.6204 XXZ= -1133.8549 XZZ= 110.4557 YZZ= -2157.7064 YYZ= -2007.5017 XYZ= 220.0654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7475.7898 YYYY= -82854.8539 ZZZZ= -106445.2120 XXXY= -8288.2184 XXXZ= -5353.7089 YYYX= -10592.6307 YYYZ= -37898.1749 ZZZX= -425.8078 ZZZY= -49555.5902 XXYY= -12343.5352 XXZZ= -12270.4634 YYZZ= -34550.5863 XXYZ= -8913.7046 YYXZ= -829.6741 ZZXY= 336.9425 N-N= 2.822424914968D+03 E-N=-9.753224677132D+03 KE= 1.743621532184D+03 Exact polarizability: 216.648 -58.552 497.096 16.262-276.0731107.614 Approx polarizability: 292.814-174.2941087.010 192.105-884.8291888.982 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0019 -0.0011 0.0017 2.7381 5.9869 10.4057 Low frequencies --- 13.8901 19.3123 28.3493 Diagonal vibrational polarizability: 254.0836874 205.2903701 408.3110856 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.7482 19.2805 28.3035 Red. masses -- 9.2107 3.9354 9.0379 Frc consts -- 0.0010 0.0009 0.0043 IR Inten -- 0.9237 0.0038 3.2125 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.01 -0.00 -0.00 0.18 0.05 0.04 2 9 -0.20 0.03 0.26 0.03 -0.06 -0.03 0.11 0.06 -0.12 3 9 0.16 -0.04 -0.03 -0.05 0.01 0.00 -0.06 0.06 0.04 4 8 0.11 -0.03 -0.00 0.02 0.00 0.00 -0.07 0.06 0.02 5 1 0.10 -0.03 0.03 0.02 -0.01 -0.01 -0.07 0.07 0.06 6 7 -0.08 0.03 -0.12 0.03 0.04 0.01 -0.15 -0.20 0.04 7 7 -0.02 0.01 -0.08 -0.01 0.03 0.01 -0.12 -0.13 -0.09 8 7 0.02 -0.01 -0.09 0.01 0.03 0.01 -0.08 -0.06 -0.02 9 7 0.11 -0.01 -0.00 -0.01 -0.00 0.00 0.06 0.04 0.04 10 7 -0.22 0.04 -0.11 0.05 0.01 0.01 -0.25 -0.10 -0.01 11 6 -0.08 0.03 -0.09 0.01 0.04 0.01 -0.17 -0.20 -0.05 12 6 -0.02 0.01 -0.11 0.03 0.03 0.01 -0.10 -0.11 0.06 13 6 0.10 -0.03 -0.07 -0.01 0.03 0.01 -0.05 0.03 -0.03 14 6 0.11 -0.03 -0.00 -0.00 0.01 0.00 -0.04 0.06 0.00 15 6 0.05 -0.02 0.06 -0.01 -0.01 -0.01 -0.03 0.06 -0.01 16 6 -0.04 -0.00 0.13 0.01 -0.03 -0.01 0.02 0.06 -0.04 17 6 -0.11 0.01 0.19 0.01 -0.04 -0.02 0.06 0.06 -0.08 18 6 -0.09 0.01 0.20 -0.02 -0.04 -0.02 0.07 0.06 -0.09 19 6 0.00 -0.00 0.12 -0.04 -0.03 -0.01 0.02 0.06 -0.05 20 6 0.07 -0.02 0.05 -0.03 -0.01 -0.01 -0.02 0.06 -0.01 21 6 0.16 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.06 0.01 22 6 0.12 -0.02 0.00 -0.01 -0.00 0.00 0.07 0.05 0.03 23 6 0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.22 0.03 0.05 24 6 0.05 -0.00 -0.01 -0.02 -0.01 -0.00 0.13 0.03 0.05 25 6 0.01 0.01 -0.03 -0.01 -0.00 0.00 0.09 0.01 0.04 26 6 -0.10 0.01 -0.05 -0.23 -0.02 -0.05 0.01 -0.02 0.01 27 6 -0.16 0.02 -0.07 -0.22 -0.02 -0.05 -0.07 -0.04 -0.00 28 6 -0.10 0.02 -0.07 0.02 0.00 0.01 -0.06 -0.04 0.02 29 6 0.01 0.02 -0.05 0.24 0.02 0.06 0.04 -0.02 0.06 30 6 0.06 0.01 -0.03 0.22 0.02 0.06 0.11 0.00 0.07 31 6 -0.17 0.03 -0.09 0.04 0.01 0.01 -0.16 -0.08 0.00 32 1 -0.12 0.05 -0.09 0.00 0.04 0.01 -0.21 -0.27 -0.09 33 1 0.00 -0.00 -0.13 0.04 0.03 0.01 -0.07 -0.07 0.13 34 1 -0.07 -0.00 0.13 0.03 -0.03 -0.01 0.02 0.06 -0.04 35 1 -0.15 0.03 0.27 -0.02 -0.06 -0.03 0.11 0.06 -0.13 36 1 0.19 -0.03 0.01 -0.02 0.00 0.00 -0.05 0.06 0.01 37 1 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.30 0.02 0.06 38 1 -0.15 0.00 -0.05 -0.43 -0.04 -0.10 -0.01 -0.02 -0.01 39 1 -0.24 0.02 -0.08 -0.39 -0.03 -0.10 -0.14 -0.06 -0.03 40 1 0.05 0.03 -0.05 0.43 0.04 0.11 0.05 -0.02 0.08 41 1 0.15 0.01 -0.02 0.39 0.03 0.10 0.18 0.02 0.10 42 1 0.12 -0.04 -0.06 -0.02 0.03 0.01 -0.04 0.04 -0.10 43 1 0.12 -0.05 -0.11 0.00 0.04 0.01 -0.04 0.06 -0.00 4 5 6 A A A Frequencies -- 31.6447 41.9455 47.4515 Red. masses -- 8.2658 6.6418 9.9056 Frc consts -- 0.0049 0.0069 0.0131 IR Inten -- 0.3807 2.0250 3.0508 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 -0.06 0.13 -0.04 0.05 0.04 -0.12 0.00 2 9 -0.18 0.03 0.11 -0.15 0.09 -0.01 0.11 0.13 -0.11 3 9 -0.03 0.07 -0.05 0.02 -0.06 -0.04 -0.16 0.02 0.24 4 8 0.01 0.07 -0.03 -0.14 -0.04 -0.04 0.01 -0.03 -0.07 5 1 0.01 0.05 -0.04 -0.15 -0.03 0.03 0.01 -0.04 -0.06 6 7 0.31 -0.23 0.15 0.09 0.09 -0.00 0.11 -0.04 0.03 7 7 0.04 -0.12 -0.07 0.17 0.03 0.13 -0.11 -0.01 -0.04 8 7 0.05 -0.04 0.03 -0.03 -0.02 0.05 0.00 0.01 -0.00 9 7 -0.02 0.04 -0.03 -0.06 -0.04 -0.01 -0.00 -0.13 -0.01 10 7 0.03 -0.10 0.02 -0.08 0.07 -0.06 0.04 0.28 -0.15 11 6 0.19 -0.23 0.01 0.23 0.09 0.09 -0.04 -0.04 -0.02 12 6 0.21 -0.10 0.15 -0.07 0.02 -0.03 0.13 -0.01 0.04 13 6 -0.01 0.08 -0.01 -0.10 -0.09 0.05 -0.02 0.02 -0.01 14 6 -0.01 0.07 -0.03 -0.12 -0.05 -0.03 -0.01 -0.03 -0.01 15 6 -0.03 0.05 -0.02 -0.07 -0.02 -0.05 -0.02 0.01 0.03 16 6 -0.07 0.05 0.02 -0.11 0.02 -0.03 0.05 0.05 -0.06 17 6 -0.13 0.04 0.06 -0.09 0.05 -0.03 0.03 0.09 -0.00 18 6 -0.15 0.04 0.07 -0.01 0.05 -0.05 -0.09 0.10 0.15 19 6 -0.11 0.05 0.02 0.04 0.01 -0.06 -0.16 0.07 0.24 20 6 -0.05 0.06 -0.02 0.00 -0.02 -0.05 -0.11 0.03 0.17 21 6 -0.02 0.07 -0.03 -0.14 -0.04 -0.03 -0.01 -0.09 0.01 22 6 -0.02 0.06 -0.04 -0.05 -0.05 -0.01 0.01 -0.13 -0.01 23 6 -0.00 0.03 -0.05 0.19 -0.03 0.07 0.04 -0.12 0.01 24 6 -0.01 0.03 -0.04 0.07 -0.03 0.03 0.01 -0.12 -0.01 25 6 -0.01 0.01 -0.03 0.06 -0.02 0.02 0.01 -0.07 -0.02 26 6 -0.01 -0.02 -0.05 0.02 -0.00 0.03 0.00 -0.01 0.02 27 6 0.00 -0.04 -0.04 -0.01 0.02 0.01 0.00 0.06 -0.00 28 6 0.01 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.08 -0.08 29 6 0.01 -0.02 0.01 0.05 0.01 -0.02 0.01 0.01 -0.13 30 6 0.00 0.00 0.00 0.07 -0.01 -0.00 0.01 -0.06 -0.10 31 6 0.02 -0.07 0.01 -0.04 0.05 -0.03 0.02 0.17 -0.12 32 1 0.23 -0.32 -0.04 0.39 0.15 0.14 -0.10 -0.06 -0.03 33 1 0.26 -0.05 0.25 -0.22 -0.01 -0.10 0.24 -0.00 0.07 34 1 -0.06 0.05 0.01 -0.18 0.02 -0.01 0.14 0.05 -0.16 35 1 -0.20 0.03 0.11 0.02 0.08 -0.05 -0.12 0.11 0.19 36 1 -0.03 0.07 -0.03 -0.20 -0.04 -0.05 -0.04 -0.10 0.05 37 1 0.01 0.03 -0.06 0.33 -0.03 0.11 0.06 -0.12 0.02 38 1 -0.02 -0.01 -0.07 -0.00 -0.01 0.04 -0.01 -0.02 0.08 39 1 -0.00 -0.06 -0.05 -0.04 0.03 0.01 0.00 0.11 0.04 40 1 0.02 -0.02 0.04 0.06 0.01 -0.03 0.02 0.02 -0.19 41 1 0.01 0.02 0.01 0.10 -0.03 -0.01 0.01 -0.11 -0.14 42 1 -0.05 0.11 -0.09 -0.06 -0.11 0.11 -0.07 0.04 -0.02 43 1 -0.01 0.15 0.07 -0.16 -0.14 0.05 0.02 0.06 -0.00 7 8 9 A A A Frequencies -- 60.1079 73.1747 90.8463 Red. masses -- 9.9050 6.1521 8.1889 Frc consts -- 0.0211 0.0194 0.0398 IR Inten -- 0.5891 0.5054 0.6539 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.00 0.05 0.05 0.03 0.01 -0.03 -0.02 -0.10 2 9 -0.03 0.03 0.05 0.08 -0.03 -0.04 -0.05 -0.09 0.12 3 9 0.09 -0.00 -0.04 -0.09 0.04 0.07 -0.04 0.12 -0.03 4 8 0.04 0.02 0.01 0.00 0.01 0.02 0.05 0.11 0.05 5 1 0.04 -0.01 0.08 -0.00 0.03 0.01 0.06 0.09 -0.00 6 7 -0.07 -0.03 0.03 -0.13 -0.03 -0.07 -0.21 -0.05 0.12 7 7 -0.09 -0.01 -0.01 0.30 -0.06 -0.01 0.15 -0.00 0.04 8 7 0.01 0.01 0.02 -0.00 -0.06 -0.04 0.02 0.05 0.09 9 7 -0.22 -0.02 -0.05 0.01 0.04 -0.01 0.03 -0.08 0.04 10 7 0.37 0.04 0.08 0.10 -0.06 0.05 -0.01 0.24 -0.17 11 6 -0.14 -0.03 -0.00 0.21 -0.04 -0.02 0.01 -0.06 0.07 12 6 0.01 -0.01 0.05 -0.26 -0.04 -0.08 -0.19 0.02 0.14 13 6 0.02 0.03 0.02 0.03 -0.02 -0.04 0.02 0.14 0.07 14 6 0.02 0.02 0.01 0.03 0.01 -0.00 0.02 0.12 0.05 15 6 0.02 0.01 0.01 0.02 0.00 0.00 0.01 0.08 0.02 16 6 -0.02 0.02 0.04 0.08 -0.01 -0.03 -0.00 0.03 0.07 17 6 0.01 0.02 0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.07 0.02 -0.02 -0.12 -0.01 0.11 0.05 -0.03 -0.09 19 6 0.11 0.02 -0.05 -0.16 0.00 0.13 0.06 0.02 -0.14 20 6 0.07 0.01 -0.02 -0.07 0.01 0.06 0.01 0.07 -0.05 21 6 -0.05 0.02 -0.01 0.06 0.02 -0.00 -0.00 0.07 0.05 22 6 -0.04 -0.00 -0.01 0.05 0.03 -0.00 0.01 -0.01 0.01 23 6 0.14 -0.02 0.02 0.00 0.04 -0.01 -0.02 -0.11 -0.08 24 6 -0.13 -0.03 -0.04 -0.02 0.04 -0.02 0.01 -0.13 -0.01 25 6 -0.22 -0.04 -0.06 -0.06 0.03 -0.03 0.03 -0.14 -0.00 26 6 -0.22 -0.03 -0.06 -0.06 0.02 -0.04 0.03 -0.11 0.02 27 6 -0.14 -0.02 -0.04 -0.05 -0.00 -0.03 0.03 -0.06 0.01 28 6 -0.07 -0.01 -0.03 -0.04 -0.00 -0.01 0.03 -0.05 -0.05 29 6 -0.14 -0.02 -0.05 -0.06 0.01 -0.00 0.04 -0.09 -0.08 30 6 -0.22 -0.03 -0.07 -0.07 0.03 -0.01 0.04 -0.13 -0.05 31 6 0.15 0.02 0.03 0.03 -0.03 0.02 0.01 0.06 -0.10 32 1 -0.22 -0.05 -0.02 0.40 -0.04 0.00 0.06 -0.12 0.04 33 1 0.08 0.00 0.07 -0.52 -0.04 -0.12 -0.32 0.06 0.17 34 1 -0.06 0.02 0.08 0.17 -0.01 -0.09 -0.02 0.03 0.14 35 1 0.09 0.03 -0.03 -0.18 -0.03 0.16 0.08 -0.06 -0.15 36 1 -0.16 0.02 -0.03 0.06 0.02 -0.01 -0.01 0.07 0.10 37 1 0.28 -0.03 0.05 -0.01 0.04 -0.01 -0.05 -0.14 -0.13 38 1 -0.26 -0.03 -0.06 -0.06 0.02 -0.05 0.03 -0.11 0.05 39 1 -0.11 -0.01 -0.03 -0.04 -0.01 -0.04 0.02 -0.03 0.03 40 1 -0.11 -0.02 -0.05 -0.05 0.01 0.01 0.04 -0.08 -0.11 41 1 -0.24 -0.04 -0.07 -0.07 0.04 -0.00 0.04 -0.17 -0.08 42 1 0.02 0.03 0.01 0.04 -0.02 -0.08 -0.02 0.16 -0.00 43 1 0.02 0.03 0.02 0.03 -0.00 -0.03 0.03 0.20 0.12 10 11 12 A A A Frequencies -- 100.1890 130.0507 137.6663 Red. masses -- 6.7771 8.3524 9.8036 Frc consts -- 0.0401 0.0832 0.1095 IR Inten -- 3.3356 1.8809 2.8001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.02 0.06 -0.04 0.02 0.05 0.01 2 9 -0.03 -0.02 0.03 0.05 -0.02 -0.09 0.17 -0.03 -0.07 3 9 -0.10 0.04 0.09 0.10 0.01 -0.19 0.19 0.01 -0.18 4 8 -0.01 0.01 0.00 -0.18 0.02 0.03 0.02 0.03 0.04 5 1 -0.02 -0.00 0.10 -0.19 0.11 0.01 0.01 0.03 0.07 6 7 0.18 -0.01 -0.10 0.05 0.05 0.01 0.10 -0.02 -0.10 7 7 -0.01 0.01 -0.16 -0.08 -0.01 0.10 -0.03 -0.01 -0.13 8 7 -0.13 0.03 -0.15 0.00 -0.06 0.05 -0.10 0.00 -0.13 9 7 0.14 -0.03 0.09 0.29 0.03 0.12 -0.27 0.01 -0.01 10 7 0.08 0.08 0.05 0.19 0.19 -0.01 -0.15 0.30 -0.08 11 6 0.17 -0.02 -0.13 -0.05 0.05 0.07 0.09 -0.02 -0.12 12 6 -0.00 0.02 -0.12 0.07 -0.03 -0.00 -0.01 -0.01 -0.11 13 6 -0.07 0.06 -0.14 -0.02 -0.12 0.05 -0.00 0.01 -0.10 14 6 -0.03 0.01 0.02 -0.06 0.01 0.00 0.02 0.03 0.03 15 6 -0.09 0.03 0.07 -0.00 0.01 -0.04 -0.01 0.03 0.05 16 6 -0.10 0.02 0.09 0.02 0.01 -0.06 0.00 0.01 0.06 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 0.02 -0.01 0.03 18 6 0.15 -0.00 -0.15 -0.15 0.00 0.05 -0.09 -0.00 0.11 19 6 0.12 0.00 -0.14 -0.13 -0.00 0.03 -0.07 -0.00 0.08 20 6 -0.02 0.02 0.01 -0.01 0.01 -0.06 0.03 0.02 0.00 21 6 0.11 -0.02 0.07 0.08 0.06 0.03 -0.05 0.05 0.01 22 6 0.12 -0.03 0.08 0.17 0.07 0.06 -0.16 0.05 -0.00 23 6 -0.06 -0.03 0.04 0.02 0.01 -0.03 0.00 -0.01 0.01 24 6 0.02 -0.03 0.06 0.16 -0.00 0.05 -0.15 -0.03 0.01 25 6 -0.03 -0.03 0.05 0.05 -0.05 0.04 -0.07 -0.08 0.06 26 6 -0.06 -0.02 0.05 -0.04 -0.07 0.01 0.00 -0.09 0.08 27 6 -0.08 -0.01 0.05 -0.14 -0.09 -0.01 0.09 -0.11 0.12 28 6 -0.07 -0.01 0.03 -0.16 -0.09 -0.01 0.10 -0.11 0.15 29 6 -0.08 -0.02 0.02 -0.15 -0.08 -0.00 0.08 -0.10 0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.07 0.02 -0.01 -0.08 0.12 31 6 -0.00 0.03 0.04 -0.03 0.00 -0.00 0.01 0.01 0.08 32 1 0.30 -0.04 -0.13 -0.09 0.11 0.09 0.17 -0.03 -0.11 33 1 -0.05 0.03 -0.10 0.14 -0.06 -0.04 -0.04 -0.00 -0.11 34 1 -0.17 0.02 0.16 0.07 0.01 -0.09 0.05 0.01 0.05 35 1 0.28 0.00 -0.29 -0.21 -0.01 0.11 -0.17 -0.02 0.18 36 1 0.15 -0.03 0.10 0.16 0.06 0.01 -0.06 0.05 -0.01 37 1 -0.16 -0.03 0.01 -0.09 -0.01 -0.08 0.12 -0.03 0.01 38 1 -0.05 -0.02 0.07 0.00 -0.07 0.02 -0.03 -0.09 0.06 39 1 -0.08 -0.00 0.05 -0.17 -0.09 -0.02 0.12 -0.13 0.11 40 1 -0.09 -0.02 0.01 -0.18 -0.09 -0.00 0.11 -0.10 0.17 41 1 -0.06 -0.04 0.03 -0.02 -0.06 0.04 -0.04 -0.06 0.13 42 1 -0.10 0.08 -0.19 0.07 -0.16 0.13 0.04 0.00 -0.12 43 1 0.02 0.11 -0.17 -0.12 -0.23 0.03 0.04 -0.00 -0.15 13 14 15 A A A Frequencies -- 163.9178 166.3011 180.9137 Red. masses -- 8.8301 8.2123 8.5528 Frc consts -- 0.1398 0.1338 0.1649 IR Inten -- 16.1358 10.8839 4.6140 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.15 -0.08 -0.03 0.02 0.04 0.06 -0.09 0.08 2 9 -0.06 -0.05 0.13 -0.18 0.14 -0.05 -0.09 -0.07 0.11 3 9 -0.17 -0.03 0.27 -0.07 -0.12 0.07 -0.11 0.25 -0.05 4 8 -0.14 -0.02 0.09 0.21 -0.06 -0.10 -0.11 0.02 -0.16 5 1 -0.16 0.07 0.06 0.23 -0.17 -0.18 -0.15 0.13 0.03 6 7 0.07 0.05 -0.08 -0.11 -0.03 0.03 -0.02 0.02 -0.08 7 7 -0.07 -0.05 0.09 0.11 0.02 -0.05 0.02 -0.05 0.06 8 7 -0.01 -0.12 0.01 0.14 0.06 0.00 0.12 -0.10 0.01 9 7 -0.07 0.13 -0.04 0.04 0.05 -0.01 0.00 -0.06 0.00 10 7 -0.02 0.17 -0.15 0.02 0.27 0.01 -0.12 0.02 0.05 11 6 -0.02 0.06 0.04 -0.04 -0.03 -0.03 -0.07 0.03 0.01 12 6 0.07 -0.07 -0.09 0.01 0.03 0.05 0.10 -0.07 -0.08 13 6 0.00 -0.19 0.02 0.07 0.10 -0.01 0.07 -0.14 0.01 14 6 -0.01 -0.03 0.02 0.05 -0.04 -0.08 0.03 0.00 -0.05 15 6 0.03 -0.03 0.03 0.05 -0.10 -0.15 0.14 0.12 -0.11 16 6 0.05 -0.04 0.02 0.04 -0.05 -0.19 0.18 0.10 -0.13 17 6 0.05 -0.04 0.03 -0.03 0.03 -0.09 0.02 0.02 -0.06 18 6 0.13 -0.04 -0.03 0.01 0.03 -0.03 -0.07 0.02 -0.08 19 6 0.08 -0.01 0.01 0.02 -0.02 -0.01 -0.06 0.03 -0.10 20 6 -0.02 -0.03 0.08 0.00 -0.09 -0.05 0.02 0.13 -0.09 21 6 0.03 0.09 -0.02 -0.02 -0.06 -0.07 0.08 -0.07 0.00 22 6 -0.02 0.14 -0.03 0.01 0.01 -0.01 0.08 -0.08 0.02 23 6 0.02 0.10 -0.10 -0.01 0.06 0.03 -0.12 -0.04 0.04 24 6 -0.04 0.09 -0.07 0.03 0.08 0.02 -0.11 -0.03 0.01 25 6 -0.02 0.01 -0.06 0.02 0.03 0.05 -0.11 -0.01 0.02 26 6 0.02 -0.05 -0.10 0.01 -0.03 0.02 -0.06 0.01 0.05 27 6 0.06 -0.12 -0.06 -0.04 -0.12 0.05 0.06 0.03 0.09 28 6 0.06 -0.13 -0.00 -0.07 -0.13 0.13 0.09 0.03 0.10 29 6 0.03 -0.07 0.04 -0.07 -0.08 0.17 0.05 0.01 0.07 30 6 -0.01 0.00 0.01 -0.03 0.01 0.14 -0.06 -0.01 0.04 31 6 0.03 -0.07 -0.04 -0.04 -0.04 0.11 0.03 0.03 0.09 32 1 -0.06 0.15 0.08 -0.11 -0.08 -0.06 -0.17 0.10 0.03 33 1 0.12 -0.12 -0.17 0.01 0.06 0.09 0.16 -0.10 -0.14 34 1 0.04 -0.04 0.03 0.01 -0.05 -0.23 0.26 0.10 -0.13 35 1 0.19 -0.04 -0.09 -0.00 0.06 0.00 -0.14 -0.01 -0.03 36 1 0.06 0.09 -0.08 -0.08 -0.05 -0.11 0.09 -0.07 0.03 37 1 0.06 0.08 -0.11 -0.03 0.08 0.04 -0.19 -0.03 0.03 38 1 0.02 -0.04 -0.16 0.03 -0.02 -0.02 -0.09 0.01 0.06 39 1 0.08 -0.16 -0.09 -0.03 -0.18 -0.00 0.10 0.03 0.09 40 1 0.03 -0.08 0.11 -0.09 -0.09 0.22 0.09 0.02 0.07 41 1 -0.03 0.04 0.03 -0.03 0.07 0.19 -0.10 -0.00 0.04 42 1 0.10 -0.22 0.08 -0.04 0.13 -0.04 0.14 -0.16 0.05 43 1 -0.07 -0.27 -0.01 0.10 0.17 0.04 -0.01 -0.20 0.02 16 17 18 A A A Frequencies -- 190.4193 225.1346 247.4322 Red. masses -- 7.7478 7.3934 6.9661 Frc consts -- 0.1655 0.2208 0.2513 IR Inten -- 4.3904 7.4007 4.1001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.02 -0.09 0.13 -0.01 -0.06 0.11 2 9 0.02 -0.09 0.14 0.13 -0.06 -0.02 -0.07 -0.02 0.10 3 9 -0.02 0.13 0.04 0.01 0.11 -0.05 0.07 -0.01 0.01 4 8 -0.01 0.01 -0.07 -0.00 -0.04 -0.15 -0.10 0.01 0.11 5 1 -0.02 0.05 -0.08 -0.01 -0.06 0.08 -0.11 0.07 0.02 6 7 0.02 -0.00 -0.07 -0.04 -0.00 0.04 0.07 -0.02 0.08 7 7 -0.00 -0.02 -0.04 0.03 0.00 0.04 -0.12 0.06 -0.07 8 7 0.01 -0.03 -0.05 0.04 -0.00 0.04 -0.22 0.11 -0.02 9 7 -0.15 -0.02 -0.05 0.03 0.03 -0.10 0.05 0.01 -0.00 10 7 0.16 0.02 0.08 0.05 0.11 -0.13 0.02 0.01 -0.11 11 6 0.00 -0.00 -0.05 -0.02 -0.00 0.04 0.07 -0.02 -0.01 12 6 0.02 -0.02 -0.07 0.00 -0.00 0.04 -0.13 0.07 0.07 13 6 0.04 -0.03 -0.03 -0.02 -0.00 0.02 -0.09 0.07 0.00 14 6 0.04 -0.00 -0.01 -0.01 -0.05 -0.03 -0.06 0.01 0.04 15 6 0.09 0.07 -0.01 -0.09 0.06 0.11 0.13 -0.01 -0.10 16 6 0.13 0.04 -0.00 -0.18 0.06 0.19 0.27 -0.02 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.01 0.07 0.09 -0.01 -0.05 18 6 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.07 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.07 -0.01 0.02 22 6 -0.24 -0.03 -0.07 0.02 -0.09 -0.03 0.03 -0.05 0.03 23 6 0.26 0.00 0.09 -0.05 0.09 0.09 -0.06 0.03 0.08 24 6 0.16 0.00 0.05 0.00 0.12 -0.04 -0.01 0.05 0.00 25 6 0.18 0.01 0.06 0.03 0.15 -0.08 -0.01 0.07 -0.04 26 6 0.08 0.01 0.05 0.06 0.04 -0.17 0.01 0.00 -0.10 27 6 -0.13 -0.00 -0.01 0.03 -0.13 -0.14 0.03 -0.07 -0.09 28 6 -0.21 -0.01 -0.02 -0.01 -0.15 -0.03 0.03 -0.07 -0.06 29 6 -0.11 -0.01 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.09 0.00 0.04 0.01 0.13 0.01 -0.01 0.06 -0.03 31 6 -0.11 0.00 0.00 0.01 -0.15 -0.04 0.04 -0.08 -0.07 32 1 -0.01 0.02 -0.04 -0.04 -0.00 0.04 0.20 -0.09 -0.03 33 1 0.03 -0.03 -0.09 0.00 0.00 0.05 -0.19 0.11 0.13 34 1 0.17 0.04 -0.00 -0.21 0.06 0.24 0.36 -0.02 -0.24 35 1 -0.04 -0.04 0.06 0.08 0.01 -0.10 -0.14 -0.01 0.19 36 1 -0.10 -0.03 -0.02 0.06 -0.12 -0.01 -0.14 -0.01 0.06 37 1 0.50 0.01 0.17 -0.09 0.14 0.16 -0.13 0.06 0.10 38 1 0.12 0.02 0.07 0.11 0.06 -0.29 0.03 0.02 -0.17 39 1 -0.20 -0.01 -0.02 0.05 -0.21 -0.20 0.04 -0.09 -0.11 40 1 -0.17 -0.01 -0.03 -0.05 -0.06 0.20 -0.00 -0.02 0.07 41 1 0.15 0.01 0.06 -0.00 0.21 0.08 -0.02 0.08 -0.02 42 1 0.05 -0.03 -0.03 -0.06 0.01 0.03 -0.13 0.08 0.01 43 1 0.05 -0.04 -0.05 -0.02 0.02 0.05 0.01 0.08 -0.08 19 20 21 A A A Frequencies -- 278.6385 287.1933 296.9740 Red. masses -- 9.2827 6.2626 6.7402 Frc consts -- 0.4246 0.3043 0.3502 IR Inten -- 6.8172 3.4093 3.1489 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.15 -0.15 -0.02 0.04 -0.02 0.04 -0.05 2 9 -0.10 0.17 -0.11 -0.03 0.04 -0.04 0.01 0.02 0.02 3 9 -0.09 0.12 -0.11 -0.02 0.00 -0.02 -0.02 0.13 -0.04 4 8 0.22 0.01 0.33 -0.03 0.02 0.14 0.31 -0.11 -0.12 5 1 0.25 -0.11 0.20 -0.03 0.08 -0.03 0.37 -0.38 -0.16 6 7 0.03 0.03 -0.11 -0.03 -0.00 -0.03 0.08 0.03 0.00 7 7 -0.01 -0.08 0.07 0.06 0.01 -0.04 -0.17 -0.07 0.15 8 7 0.01 -0.14 -0.00 0.09 0.01 -0.02 -0.24 -0.13 0.04 9 7 -0.13 0.00 0.04 0.04 0.01 0.03 0.11 0.03 0.03 10 7 0.11 -0.05 -0.10 -0.11 -0.03 -0.09 -0.07 -0.00 0.00 11 6 -0.01 0.04 0.01 -0.02 -0.00 -0.04 0.05 0.04 0.11 12 6 0.04 -0.10 -0.12 0.06 0.01 -0.01 -0.14 -0.09 -0.03 13 6 0.08 -0.04 0.01 0.05 0.00 -0.01 -0.05 -0.00 0.04 14 6 0.08 0.05 0.10 0.03 0.02 0.03 0.01 -0.07 0.00 15 6 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.01 16 6 -0.02 -0.00 -0.04 -0.02 -0.01 -0.00 0.02 0.02 0.00 17 6 -0.02 0.02 -0.05 -0.02 0.00 -0.01 0.02 0.02 0.00 18 6 -0.03 0.02 -0.06 -0.01 -0.00 -0.02 0.01 0.02 0.00 19 6 -0.06 -0.01 -0.05 -0.02 -0.00 -0.01 0.01 -0.00 0.00 20 6 -0.04 -0.00 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.01 21 6 0.02 0.07 0.09 0.07 0.01 0.05 -0.09 -0.05 -0.06 22 6 -0.04 0.01 0.06 -0.04 -0.00 0.01 0.02 0.02 0.01 23 6 -0.13 -0.00 0.09 0.30 0.02 0.15 0.08 0.02 -0.02 24 6 -0.08 -0.00 0.04 0.13 0.02 0.06 0.08 0.01 0.01 25 6 0.06 -0.01 0.03 -0.10 0.00 -0.02 -0.03 -0.01 -0.01 26 6 0.12 -0.04 0.00 -0.18 -0.03 -0.07 -0.09 -0.00 -0.02 27 6 0.00 -0.04 -0.05 0.01 -0.03 -0.02 -0.01 0.01 0.01 28 6 -0.08 -0.04 -0.13 0.21 -0.01 0.01 0.09 0.02 0.04 29 6 0.02 -0.01 -0.08 0.00 -0.00 -0.02 -0.01 -0.00 0.00 30 6 0.12 -0.01 -0.03 -0.18 -0.01 -0.07 -0.09 -0.01 -0.02 31 6 -0.06 -0.05 -0.15 0.19 -0.01 -0.00 0.08 0.02 0.04 32 1 -0.04 0.14 0.06 -0.07 -0.01 -0.05 0.17 0.12 0.17 33 1 0.07 -0.15 -0.22 0.08 0.01 -0.00 -0.18 -0.13 -0.13 34 1 -0.05 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.02 0.01 35 1 -0.03 0.00 -0.07 0.01 -0.01 -0.04 -0.01 0.02 0.01 36 1 -0.06 0.07 0.11 0.19 0.01 0.12 -0.14 -0.04 -0.15 37 1 -0.17 0.01 0.10 0.51 0.03 0.22 0.08 0.00 -0.03 38 1 0.19 -0.03 0.00 -0.31 -0.04 -0.12 -0.15 -0.01 -0.03 39 1 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.01 -0.06 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 41 1 0.19 -0.05 -0.05 -0.27 -0.03 -0.10 -0.14 -0.01 -0.03 42 1 0.15 -0.03 -0.12 0.05 0.00 0.00 -0.08 0.03 -0.13 43 1 0.07 -0.01 0.04 0.04 0.00 -0.01 0.00 0.08 0.07 22 23 24 A A A Frequencies -- 314.0951 341.9820 361.3261 Red. masses -- 10.4422 7.4660 4.8096 Frc consts -- 0.6070 0.5145 0.3700 IR Inten -- 9.7630 25.1026 15.7629 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.17 0.01 0.05 -0.06 -0.03 0.00 0.01 2 9 -0.02 0.06 -0.03 -0.07 0.15 -0.07 -0.05 0.01 -0.02 3 9 -0.03 0.01 -0.03 -0.06 0.28 -0.10 0.01 -0.13 -0.01 4 8 0.01 0.06 0.35 -0.10 -0.24 0.05 0.02 0.11 -0.18 5 1 0.03 0.11 -0.08 -0.12 -0.15 0.06 0.01 0.16 -0.12 6 7 0.04 0.02 0.01 -0.01 -0.03 0.10 0.04 0.01 0.05 7 7 -0.06 -0.02 0.05 -0.00 0.09 -0.07 -0.09 -0.01 0.07 8 7 -0.08 -0.04 0.01 -0.03 0.14 -0.01 -0.12 -0.02 0.02 9 7 0.03 -0.13 -0.19 -0.08 0.03 -0.03 -0.13 -0.00 -0.02 10 7 -0.05 0.13 0.16 0.01 0.00 0.02 0.03 -0.00 -0.01 11 6 0.01 0.02 0.04 0.02 -0.04 -0.02 0.03 0.01 0.07 12 6 -0.04 -0.02 -0.01 -0.04 0.10 0.11 -0.08 -0.01 0.04 13 6 0.02 0.00 0.01 -0.03 -0.08 0.01 0.05 -0.00 0.02 14 6 0.04 0.08 0.04 0.03 -0.24 0.04 0.08 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.07 0.06 -0.02 0.02 0.01 16 6 -0.01 -0.02 0.01 0.01 -0.05 0.02 0.03 -0.00 -0.04 17 6 -0.01 -0.00 0.01 0.02 -0.04 0.00 0.00 -0.01 -0.04 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.01 0.00 -0.01 -0.06 19 6 -0.02 0.03 -0.02 0.02 -0.13 0.04 -0.06 0.01 -0.01 20 6 -0.02 0.00 -0.03 0.05 -0.05 0.05 -0.07 -0.00 -0.00 21 6 0.08 0.05 0.01 0.21 -0.11 0.01 0.33 -0.01 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.03 -0.00 -0.01 0.00 0.01 23 6 0.08 -0.07 -0.12 0.05 0.02 -0.04 0.09 0.00 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.00 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 -0.00 -0.02 0.01 -0.00 26 6 0.02 0.16 -0.10 0.02 -0.01 0.02 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.03 0.01 0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.03 0.16 0.01 -0.01 -0.00 0.01 0.01 0.00 30 6 -0.02 0.14 0.08 0.03 -0.02 0.01 0.03 0.01 0.01 31 6 -0.06 -0.03 0.21 -0.04 0.02 0.00 -0.04 -0.01 -0.02 32 1 0.05 0.05 0.06 0.06 -0.13 -0.06 0.10 0.02 0.08 33 1 -0.05 -0.04 -0.03 -0.07 0.16 0.21 -0.12 -0.01 0.02 34 1 -0.02 -0.02 0.02 0.01 -0.05 0.04 0.06 -0.00 -0.08 35 1 0.02 -0.03 -0.05 0.06 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.07 0.03 0.18 0.49 -0.10 -0.09 0.66 -0.02 0.23 37 1 0.12 -0.05 -0.09 0.14 0.01 -0.03 0.24 -0.00 0.08 38 1 0.02 0.17 -0.14 0.03 -0.01 0.04 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.02 0.02 0.02 0.05 0.00 0.01 40 1 -0.06 0.02 0.20 0.02 -0.00 -0.02 0.03 0.00 0.02 41 1 -0.06 0.29 0.19 0.05 -0.03 0.01 0.07 0.01 0.02 42 1 0.08 -0.00 -0.04 -0.18 -0.06 0.18 0.17 -0.04 0.02 43 1 0.01 -0.01 0.01 0.11 -0.08 -0.11 0.02 -0.08 -0.03 25 26 27 A A A Frequencies -- 379.1854 395.3615 405.3046 Red. masses -- 7.4015 4.1296 2.4665 Frc consts -- 0.6270 0.3803 0.2387 IR Inten -- 4.0555 34.0871 1.2873 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 2 9 0.05 -0.01 -0.19 -0.08 0.13 -0.06 0.03 -0.07 0.05 3 9 -0.05 0.04 0.19 0.05 0.07 -0.02 0.02 -0.01 -0.00 4 8 -0.01 0.04 -0.03 -0.09 0.10 -0.13 -0.03 -0.08 0.06 5 1 -0.03 0.07 0.06 -0.13 0.17 0.25 -0.02 -0.08 -0.13 6 7 0.01 0.01 0.00 -0.00 0.02 -0.05 -0.01 0.02 -0.03 7 7 -0.03 -0.01 0.03 0.02 -0.05 0.06 0.02 -0.03 0.05 8 7 -0.03 -0.02 0.01 0.03 -0.08 0.02 0.04 -0.05 0.02 9 7 -0.02 0.00 -0.01 0.01 -0.02 0.01 -0.03 0.01 -0.00 10 7 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 11 6 -0.00 0.01 0.02 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.02 -0.02 -0.00 0.03 -0.06 -0.05 0.03 -0.04 -0.03 13 6 0.01 0.03 -0.00 -0.05 0.15 -0.03 -0.09 0.14 -0.04 14 6 0.02 0.02 0.01 -0.02 0.06 0.00 -0.04 -0.07 -0.00 15 6 0.08 0.03 -0.09 -0.03 -0.01 0.06 -0.02 -0.01 -0.00 16 6 -0.08 -0.00 0.04 0.06 -0.14 0.03 0.01 0.05 -0.06 17 6 -0.22 -0.05 0.10 0.07 -0.15 0.02 -0.01 0.07 -0.03 18 6 -0.25 -0.05 0.22 0.09 -0.16 0.07 -0.03 0.07 -0.01 19 6 0.26 -0.08 -0.23 0.02 -0.10 0.05 0.01 0.02 0.01 20 6 0.27 0.00 -0.17 0.00 -0.02 0.09 0.01 -0.01 -0.01 21 6 0.07 0.00 0.02 -0.04 0.03 0.01 0.09 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 23 6 0.02 0.00 0.01 -0.01 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 25 6 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.01 -0.01 27 6 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.08 0.01 0.02 28 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.05 -0.01 -0.02 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.07 -0.00 0.02 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.01 0.03 0.03 -0.05 0.09 0.05 -0.06 0.07 0.04 33 1 -0.02 -0.03 -0.02 0.05 -0.10 -0.12 0.05 -0.07 -0.07 34 1 -0.04 -0.00 0.09 0.17 -0.14 0.10 -0.01 0.06 -0.11 35 1 -0.43 0.02 0.46 0.07 -0.21 0.06 -0.01 0.12 0.01 36 1 0.12 -0.00 0.05 -0.08 0.03 0.04 0.21 -0.04 0.01 37 1 0.05 0.00 0.02 -0.03 -0.02 -0.01 0.08 0.01 0.01 38 1 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.12 -0.02 -0.02 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.16 0.02 0.05 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.10 -0.01 -0.03 41 1 0.02 -0.00 0.00 -0.02 0.03 0.00 0.16 0.00 0.04 42 1 -0.04 0.06 -0.08 -0.26 0.26 -0.33 -0.42 0.28 -0.33 43 1 0.05 0.10 0.03 0.08 0.46 0.17 0.11 0.51 0.16 28 29 30 A A A Frequencies -- 406.7674 443.0039 450.8555 Red. masses -- 2.8795 9.0082 6.0738 Frc consts -- 0.2807 1.0416 0.7274 IR Inten -- 0.0668 454.3256 32.7598 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.03 -0.05 -0.01 0.06 -0.08 2 9 0.01 -0.03 0.02 -0.19 -0.21 -0.16 0.05 0.06 0.05 3 9 0.01 -0.01 -0.00 0.23 0.11 0.16 -0.07 -0.02 -0.07 4 8 -0.01 -0.03 0.02 0.09 0.01 0.01 0.02 -0.03 -0.06 5 1 -0.01 -0.03 -0.06 0.10 -0.14 0.29 0.05 -0.08 -0.37 6 7 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.01 -0.01 0.02 0.04 0.01 -0.02 0.04 0.00 -0.04 8 7 0.01 -0.02 0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 9 7 -0.01 0.01 -0.00 -0.01 -0.06 0.07 0.01 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 12 6 0.01 -0.01 -0.01 0.03 0.01 -0.00 0.04 0.01 -0.02 13 6 -0.03 0.05 -0.02 -0.02 -0.05 0.01 -0.02 -0.03 0.02 14 6 -0.01 -0.03 -0.00 -0.04 0.02 0.05 -0.05 -0.02 0.05 15 6 -0.01 -0.00 -0.00 -0.08 0.09 0.04 -0.03 -0.03 0.06 16 6 0.00 0.02 -0.02 -0.05 0.17 -0.12 0.06 -0.03 -0.01 17 6 -0.01 0.03 -0.01 -0.12 -0.03 -0.27 0.03 0.02 0.07 18 6 -0.01 0.03 -0.01 -0.02 0.01 -0.10 -0.04 0.01 0.05 19 6 0.01 0.01 0.00 -0.02 -0.24 0.12 0.06 0.04 -0.09 20 6 0.00 -0.00 -0.00 0.08 0.09 0.25 -0.03 -0.04 -0.06 21 6 0.04 -0.02 0.01 -0.02 0.02 0.06 -0.08 -0.02 0.10 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.06 0.01 0.01 0.15 23 6 0.02 0.00 -0.00 0.02 -0.08 0.01 0.09 -0.16 0.01 24 6 -0.01 0.00 -0.00 -0.01 -0.09 0.04 -0.06 -0.15 0.10 25 6 -0.02 -0.01 -0.00 -0.02 0.07 -0.02 -0.15 0.13 -0.02 26 6 0.19 0.01 0.05 0.01 0.07 -0.05 0.01 0.11 -0.06 27 6 -0.18 -0.01 -0.05 0.02 0.00 -0.04 0.10 0.01 -0.03 28 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 -0.00 0.04 0.03 0.06 0.09 0.07 30 6 -0.19 -0.02 -0.05 -0.01 0.09 -0.00 -0.02 0.18 0.01 31 6 -0.01 0.00 -0.00 -0.01 -0.07 0.01 -0.12 -0.15 -0.05 32 1 -0.02 0.02 0.02 -0.02 -0.02 -0.03 -0.03 -0.02 -0.05 33 1 0.01 -0.02 -0.03 0.05 0.02 0.01 0.06 0.01 -0.02 34 1 -0.01 0.02 -0.05 0.01 0.16 0.01 0.08 -0.03 -0.12 35 1 -0.01 0.05 0.00 0.08 0.28 0.00 -0.10 -0.05 0.07 36 1 0.10 -0.02 0.01 -0.03 0.02 0.07 -0.12 -0.01 0.04 37 1 0.01 0.01 0.00 0.05 -0.13 -0.06 0.18 -0.26 -0.11 38 1 0.43 0.03 0.12 0.03 0.08 -0.11 0.12 0.13 -0.16 39 1 -0.38 -0.03 -0.09 0.03 -0.03 -0.06 0.22 -0.02 -0.03 40 1 0.43 0.04 0.11 -0.00 0.03 0.09 0.16 0.08 0.22 41 1 -0.39 -0.04 -0.10 -0.01 0.12 0.02 0.05 0.22 0.06 42 1 -0.16 0.10 -0.12 0.12 -0.11 0.14 0.02 -0.05 0.08 43 1 0.05 0.19 0.06 -0.13 -0.20 -0.04 -0.05 -0.09 -0.01 31 32 33 A A A Frequencies -- 461.8800 485.0861 502.4322 Red. masses -- 5.6151 5.4531 1.2064 Frc consts -- 0.7058 0.7560 0.1794 IR Inten -- 0.4719 11.9821 37.8210 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.01 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 0.01 0.03 3 9 -0.03 -0.03 -0.03 -0.04 0.01 0.03 -0.02 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.01 -0.02 0.02 -0.10 0.14 0.14 -0.03 -0.10 0.97 6 7 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 -0.04 -0.00 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 9 7 -0.11 -0.05 0.06 -0.02 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 0.00 0.00 -0.04 -0.00 0.01 0.02 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.00 0.00 0.00 0.06 0.05 0.01 -0.02 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.06 -0.01 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.17 0.01 0.11 0.02 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.00 0.05 0.02 -0.02 18 6 -0.05 0.04 0.00 0.09 0.03 -0.10 -0.03 0.02 -0.00 19 6 0.04 0.00 -0.07 -0.22 -0.03 0.23 -0.01 0.01 -0.03 20 6 -0.03 -0.02 -0.02 0.19 -0.07 -0.15 -0.01 0.01 -0.03 21 6 0.07 -0.02 0.08 -0.01 0.01 0.00 0.02 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.08 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.07 0.07 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.08 0.01 0.04 0.02 -0.00 -0.00 -0.02 26 6 0.03 0.05 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.07 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.03 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.08 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.04 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.01 0.03 0.01 0.01 -0.00 -0.00 -0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.10 -0.48 0.01 0.27 -0.02 0.01 0.12 35 1 -0.10 0.04 0.05 0.21 0.05 -0.21 -0.10 0.00 0.06 36 1 0.19 -0.03 0.08 -0.06 0.02 -0.02 0.01 0.01 -0.03 37 1 -0.21 -0.12 -0.14 0.00 -0.12 -0.05 0.03 -0.03 -0.00 38 1 -0.12 0.04 -0.12 0.00 0.04 -0.05 0.00 0.01 -0.02 39 1 -0.41 -0.05 -0.14 -0.03 -0.00 -0.02 0.02 -0.01 -0.02 40 1 -0.43 -0.00 -0.03 -0.04 0.03 0.05 0.02 -0.00 -0.01 41 1 -0.17 0.08 -0.02 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.02 -0.02 -0.08 0.12 -0.13 -0.05 -0.00 -0.00 43 1 0.05 0.05 0.01 0.20 0.21 0.04 -0.00 0.01 0.00 34 35 36 A A A Frequencies -- 534.5404 544.6863 558.0034 Red. masses -- 5.9801 6.7662 6.3944 Frc consts -- 1.0067 1.1827 1.1731 IR Inten -- 850.9318 44.8458 0.4339 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.03 -0.03 0.13 0.12 -0.07 -0.04 -0.02 2 9 -0.06 0.01 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.03 0.09 0.03 -0.00 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.09 0.07 0.01 -0.03 0.02 0.06 0.04 -0.03 5 1 0.12 -0.31 0.03 0.06 -0.08 -0.48 0.10 -0.14 -0.05 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 0.03 0.01 -0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.01 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.01 0.02 -0.01 -0.04 0.04 -0.14 0.01 -0.04 10 7 0.02 -0.03 -0.09 -0.08 0.12 0.22 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 -0.00 13 6 -0.14 -0.03 -0.02 -0.05 -0.01 -0.00 -0.14 -0.03 -0.01 14 6 -0.12 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.16 -0.12 0.01 0.05 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.07 0.00 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.00 -0.05 0.02 0.05 0.02 -0.01 18 6 0.07 -0.15 0.05 0.03 -0.05 0.01 0.03 0.02 0.05 19 6 -0.13 0.31 -0.01 -0.05 0.10 0.01 0.02 -0.04 0.08 20 6 0.01 0.22 -0.12 0.02 0.06 -0.05 0.09 -0.07 -0.03 21 6 0.06 -0.06 -0.01 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.02 0.03 0.37 0.03 0.10 23 6 0.01 0.00 -0.03 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.07 -0.19 -0.03 -0.00 -0.02 26 6 -0.00 -0.00 0.07 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.06 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.00 -0.01 -0.03 -0.03 0.04 0.06 -0.13 -0.02 -0.03 29 6 -0.03 0.05 0.03 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.01 0.05 0.05 0.06 -0.10 -0.14 0.10 0.00 0.02 31 6 0.05 -0.03 -0.07 -0.04 -0.01 0.25 0.26 0.07 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.06 0.01 0.02 0.03 0.00 -0.00 0.08 0.00 0.00 34 1 0.12 -0.08 0.29 0.03 -0.03 0.04 -0.14 -0.04 0.00 35 1 0.05 -0.37 -0.11 0.04 -0.13 -0.05 0.01 0.05 0.10 36 1 0.29 -0.07 0.02 0.13 -0.02 0.03 -0.24 0.09 -0.02 37 1 0.09 -0.02 -0.04 0.01 -0.15 0.02 0.24 0.03 0.09 38 1 -0.00 0.00 0.04 0.05 0.01 -0.13 0.28 0.02 0.06 39 1 -0.06 0.03 0.09 0.07 -0.07 -0.31 0.00 -0.02 -0.01 40 1 -0.06 0.04 0.09 0.07 -0.07 -0.29 0.02 -0.02 0.01 41 1 -0.01 0.03 0.04 0.04 -0.06 -0.11 0.26 0.03 0.07 42 1 -0.14 -0.05 0.04 -0.03 -0.01 0.02 0.02 -0.10 0.12 43 1 -0.20 -0.07 -0.00 -0.07 -0.02 0.00 -0.33 -0.19 -0.01 37 38 39 A A A Frequencies -- 567.7254 569.4870 582.5019 Red. masses -- 4.1278 6.0209 3.6886 Frc consts -- 0.7839 1.1505 0.7374 IR Inten -- 49.8857 8.6615 59.7437 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.01 0.06 0.00 0.02 0.01 -0.00 2 9 -0.01 0.01 0.05 0.00 0.00 -0.04 -0.03 0.01 0.00 3 9 -0.04 0.02 0.00 0.03 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.03 -0.03 -0.04 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.11 -0.26 -0.06 0.07 0.12 -0.03 0.07 -0.11 6 7 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.01 -0.01 -0.05 0.02 0.11 0.01 0.02 10 7 0.03 -0.04 0.05 -0.03 -0.11 0.06 -0.08 -0.00 -0.03 11 6 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.00 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 13 6 -0.11 -0.02 0.00 0.08 0.02 0.01 0.07 0.01 0.01 14 6 -0.09 0.05 0.02 0.06 -0.04 0.01 0.06 -0.02 0.03 15 6 -0.07 -0.02 0.04 0.05 0.03 -0.02 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.04 0.02 0.00 -0.02 0.04 0.05 17 6 0.20 0.01 -0.15 -0.11 -0.01 0.09 0.12 -0.01 -0.11 18 6 -0.01 0.01 0.05 -0.00 -0.01 -0.04 -0.05 -0.01 -0.01 19 6 -0.02 -0.04 0.06 -0.01 0.03 -0.04 -0.02 -0.01 -0.04 20 6 0.14 -0.05 -0.11 -0.08 0.04 0.05 0.01 0.02 -0.03 21 6 0.05 0.04 0.07 -0.04 -0.04 -0.02 -0.02 -0.04 -0.01 22 6 -0.13 0.00 -0.02 0.04 -0.02 0.02 -0.16 -0.02 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.06 0.02 0.00 0.02 0.00 24 6 0.04 0.02 0.00 -0.02 -0.05 0.01 0.02 0.01 0.00 25 6 0.04 0.04 -0.02 -0.02 0.11 -0.06 -0.16 -0.02 -0.04 26 6 -0.03 0.03 -0.03 0.02 0.11 -0.03 0.04 -0.01 0.02 27 6 0.02 -0.07 0.03 -0.02 -0.17 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.05 0.04 -0.05 -0.14 0.05 -0.20 -0.01 -0.06 29 6 0.03 -0.09 0.01 -0.00 -0.21 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.02 -0.04 0.03 0.09 -0.06 0.05 -0.00 0.02 31 6 -0.10 0.18 -0.08 0.06 0.43 -0.13 0.22 -0.00 0.06 32 1 -0.04 -0.00 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 33 1 0.09 -0.00 -0.00 -0.05 -0.00 -0.00 -0.03 -0.00 -0.01 34 1 -0.34 -0.01 0.16 0.21 0.01 -0.07 -0.14 0.04 0.13 35 1 -0.29 0.00 0.33 0.15 -0.03 -0.22 -0.25 -0.05 0.17 36 1 0.29 0.03 0.16 -0.16 -0.04 -0.06 0.10 -0.05 0.03 37 1 -0.05 0.03 0.00 0.02 -0.10 -0.04 -0.06 0.02 -0.01 38 1 -0.11 0.03 -0.12 0.13 0.14 -0.18 0.40 0.03 0.12 39 1 -0.03 -0.14 -0.03 0.08 -0.30 -0.01 0.33 0.05 0.10 40 1 -0.06 -0.11 0.04 0.02 -0.23 0.19 0.31 0.04 0.07 41 1 -0.14 0.07 -0.02 0.06 0.23 0.06 0.40 0.02 0.10 42 1 0.02 -0.08 0.10 -0.02 0.06 -0.07 0.02 0.04 -0.04 43 1 -0.24 -0.15 -0.01 0.18 0.11 0.01 0.14 0.07 0.01 40 41 42 A A A Frequencies -- 594.7612 602.6409 636.8765 Red. masses -- 3.9075 7.2730 8.4367 Frc consts -- 0.8144 1.5563 2.0162 IR Inten -- 96.7438 52.7666 1039.3431 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.01 -0.02 0.10 0.08 0.01 -0.14 -0.07 2 9 -0.05 0.03 -0.00 -0.04 -0.13 -0.01 -0.11 -0.16 -0.11 3 9 0.02 -0.05 0.04 -0.05 0.09 -0.06 -0.05 0.03 -0.07 4 8 -0.06 -0.05 0.02 -0.02 0.04 0.05 -0.03 -0.04 -0.07 5 1 -0.07 0.13 -0.30 -0.04 0.12 0.08 -0.09 0.09 0.26 6 7 0.02 0.00 0.01 0.03 0.01 0.05 0.03 -0.01 -0.03 7 7 -0.03 0.00 0.00 -0.07 0.01 0.04 -0.03 -0.01 -0.03 8 7 0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.01 0.00 0.01 9 7 -0.08 -0.01 -0.04 0.02 -0.17 -0.04 -0.06 0.17 0.14 10 7 0.03 0.00 0.00 0.01 -0.01 -0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 0.01 0.01 0.05 0.01 -0.01 -0.03 12 6 -0.04 -0.00 0.00 -0.07 -0.01 0.03 -0.03 0.01 -0.03 13 6 0.12 0.02 0.00 0.08 -0.00 -0.08 0.15 0.02 0.10 14 6 0.09 -0.05 0.02 0.06 0.03 -0.18 0.07 -0.05 0.13 15 6 -0.01 0.05 0.11 -0.10 -0.08 -0.07 -0.01 -0.06 0.01 16 6 -0.03 0.07 0.09 -0.13 -0.12 -0.08 -0.05 -0.06 -0.06 17 6 0.19 -0.03 -0.16 0.08 -0.01 -0.13 -0.02 -0.03 -0.09 18 6 -0.09 -0.03 -0.01 0.12 0.06 0.22 0.12 0.06 0.18 19 6 -0.04 -0.00 -0.08 0.19 0.19 0.07 0.10 0.34 0.08 20 6 -0.01 0.06 -0.04 -0.07 -0.03 0.09 -0.02 -0.00 -0.03 21 6 -0.06 -0.06 -0.04 0.07 0.05 -0.18 -0.07 -0.03 0.16 22 6 0.23 -0.04 0.07 0.02 0.00 -0.14 -0.01 0.07 0.20 23 6 0.03 0.00 0.01 -0.02 -0.13 0.06 0.03 0.08 -0.09 24 6 -0.04 -0.00 -0.01 -0.01 -0.11 0.02 0.00 0.08 0.03 25 6 0.07 0.00 0.02 -0.01 0.03 0.02 0.01 -0.02 -0.01 26 6 0.00 -0.00 0.01 -0.02 0.05 0.06 0.03 -0.08 -0.11 27 6 -0.01 0.00 0.00 -0.02 -0.01 0.07 0.04 -0.00 -0.13 28 6 0.08 0.01 0.02 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 -0.01 30 6 -0.01 -0.00 0.00 -0.00 0.05 0.00 -0.00 -0.03 0.01 31 6 -0.07 -0.01 -0.02 0.02 -0.04 -0.03 -0.02 0.10 0.03 32 1 0.02 0.00 0.01 0.04 0.01 0.05 0.00 -0.00 -0.03 33 1 -0.08 0.00 -0.00 -0.16 0.01 0.05 -0.08 -0.00 -0.06 34 1 -0.18 0.07 0.21 -0.26 -0.12 -0.03 -0.13 -0.07 0.02 35 1 -0.37 -0.11 0.22 -0.04 0.14 0.43 0.13 0.11 0.20 36 1 -0.38 -0.05 -0.13 0.17 0.05 -0.15 -0.18 -0.01 0.04 37 1 0.04 -0.01 -0.00 0.03 -0.21 -0.04 -0.03 0.15 -0.01 38 1 -0.15 -0.02 -0.03 -0.01 0.05 0.03 0.04 -0.08 -0.10 39 1 -0.17 -0.01 -0.04 -0.03 0.00 0.08 0.05 -0.03 -0.15 40 1 -0.15 -0.01 -0.04 -0.02 -0.00 0.08 0.02 0.02 -0.05 41 1 -0.14 -0.02 -0.04 -0.01 0.06 0.01 0.00 -0.04 0.01 42 1 0.01 0.07 -0.08 0.11 -0.01 -0.07 0.04 0.07 -0.00 43 1 0.24 0.13 0.01 0.01 -0.03 -0.06 0.32 0.13 0.07 43 44 45 A A A Frequencies -- 657.2026 670.9134 675.3228 Red. masses -- 7.5559 4.6952 4.1925 Frc consts -- 1.9228 1.2452 1.1265 IR Inten -- 10.7695 114.7072 23.0648 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.09 0.01 -0.01 -0.08 0.02 2 9 0.01 0.01 0.01 0.03 0.04 0.04 0.00 0.01 0.01 3 9 -0.00 0.00 -0.00 0.03 0.00 0.03 0.02 -0.01 0.02 4 8 0.01 0.03 0.02 0.01 -0.04 -0.00 -0.01 -0.05 -0.01 5 1 0.01 0.01 0.03 0.03 -0.13 -0.11 -0.00 -0.02 -0.19 6 7 -0.00 0.00 0.00 0.14 -0.01 -0.01 -0.05 0.01 0.03 7 7 0.00 -0.00 0.01 -0.17 0.00 -0.05 0.03 0.01 0.03 8 7 -0.00 -0.00 -0.00 0.29 -0.00 0.05 -0.07 0.00 -0.03 9 7 0.03 -0.09 -0.03 0.02 0.04 0.08 -0.18 0.01 0.01 10 7 0.00 -0.06 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 11 6 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.03 12 6 0.01 -0.00 0.00 -0.21 0.02 -0.04 0.05 -0.00 0.04 13 6 -0.02 0.00 -0.02 -0.02 -0.00 0.04 -0.02 -0.03 -0.07 14 6 -0.01 0.02 -0.02 -0.05 -0.01 -0.06 0.03 -0.04 -0.04 15 6 -0.01 0.00 -0.01 0.02 0.01 -0.05 0.03 0.00 -0.02 16 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.01 0.01 0.02 17 6 -0.00 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 -0.01 18 6 -0.00 -0.00 -0.01 -0.05 -0.03 -0.03 -0.03 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.00 -0.06 -0.05 0.00 -0.01 -0.04 20 6 0.01 -0.01 0.01 -0.05 0.02 0.05 -0.05 0.02 0.03 21 6 0.01 -0.05 -0.01 0.02 0.13 -0.04 0.05 0.16 -0.06 22 6 -0.01 -0.09 -0.04 -0.03 0.16 -0.00 0.07 0.18 0.00 23 6 0.00 -0.05 0.02 0.01 -0.04 0.00 -0.04 -0.06 -0.01 24 6 -0.03 -0.03 -0.01 -0.06 -0.03 0.00 0.27 -0.04 0.09 25 6 0.00 -0.07 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.08 -0.27 -0.18 0.03 -0.01 -0.02 -0.07 -0.02 -0.05 27 6 0.07 0.03 -0.29 -0.00 -0.00 -0.04 0.06 0.01 -0.02 28 6 0.01 0.07 -0.02 0.02 0.00 0.00 -0.08 -0.01 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.01 0.01 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.01 0.01 0.02 -0.08 0.00 0.01 31 6 0.00 0.26 -0.11 -0.00 0.03 -0.01 0.01 0.03 -0.01 32 1 -0.00 0.00 0.01 -0.05 -0.01 -0.03 0.04 -0.00 0.03 33 1 0.02 -0.00 0.01 -0.71 0.03 -0.11 0.18 0.01 0.08 34 1 0.00 -0.00 -0.01 -0.06 0.00 0.05 -0.03 0.01 0.02 35 1 0.00 0.01 -0.01 -0.07 -0.06 -0.02 -0.06 -0.05 0.00 36 1 0.01 -0.06 0.08 0.21 0.14 -0.13 -0.04 0.18 -0.26 37 1 0.07 -0.12 -0.06 0.12 -0.02 0.06 -0.57 -0.06 -0.14 38 1 0.04 -0.29 -0.10 -0.01 -0.01 -0.04 0.10 -0.00 -0.02 39 1 0.03 0.09 -0.26 -0.05 -0.02 -0.06 0.29 0.02 0.03 40 1 -0.09 0.24 0.16 -0.07 0.01 -0.00 0.25 0.05 0.10 41 1 -0.08 -0.12 0.31 -0.02 0.01 0.01 0.06 0.02 0.06 42 1 0.03 -0.01 0.01 -0.08 0.01 0.07 -0.07 -0.01 -0.10 43 1 -0.06 -0.04 -0.02 -0.09 0.04 0.15 0.05 0.03 -0.08 46 47 48 A A A Frequencies -- 678.2001 698.2405 700.2633 Red. masses -- 4.5024 3.7666 5.7853 Frc consts -- 1.2201 1.0819 1.6715 IR Inten -- 30.7113 34.6109 27.9359 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.08 -0.01 0.00 -0.00 -0.00 -0.01 -0.05 0.04 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.01 0.03 4 8 0.01 0.04 0.01 0.00 0.00 0.00 -0.01 -0.06 -0.02 5 1 0.01 -0.01 0.08 0.00 -0.01 0.01 -0.04 0.03 0.03 6 7 0.10 -0.01 -0.01 -0.25 0.00 -0.04 0.02 0.01 0.05 7 7 -0.08 -0.01 -0.03 -0.25 -0.00 -0.03 0.02 0.01 0.03 8 7 0.17 -0.00 0.04 0.11 -0.00 0.02 -0.01 -0.00 -0.03 9 7 -0.13 -0.04 -0.09 -0.00 0.00 0.00 0.06 -0.01 0.02 10 7 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.00 -0.02 0.27 -0.01 0.02 -0.03 0.01 0.03 12 6 -0.12 0.01 -0.03 0.10 -0.01 -0.00 -0.02 -0.01 0.03 13 6 -0.02 0.01 0.04 0.00 0.01 0.01 0.08 -0.02 -0.09 14 6 -0.04 0.03 0.01 -0.01 0.00 -0.01 0.07 -0.04 -0.01 15 6 -0.11 0.00 0.08 -0.03 0.00 0.02 -0.23 0.01 0.29 16 6 0.04 -0.01 -0.04 0.01 -0.00 -0.01 0.09 0.03 -0.03 17 6 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.09 -0.01 0.06 18 6 0.05 0.01 -0.01 0.01 -0.00 -0.01 0.07 0.01 -0.07 19 6 -0.04 0.02 0.06 -0.01 -0.00 0.01 -0.11 0.05 0.09 20 6 0.12 -0.02 -0.10 0.03 -0.00 -0.03 0.23 -0.03 -0.23 21 6 0.03 -0.12 0.07 0.00 -0.00 0.00 -0.01 0.14 -0.10 22 6 0.07 -0.15 0.02 -0.00 -0.00 0.00 -0.02 0.14 -0.06 23 6 -0.03 0.03 -0.01 -0.00 0.00 0.00 0.02 -0.06 0.01 24 6 0.23 0.04 0.05 0.00 0.00 0.00 -0.07 -0.05 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.03 0.00 -0.00 -0.00 -0.02 0.00 -0.01 28 6 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.00 0.01 29 6 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 30 6 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.01 0.03 31 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 32 1 -0.09 0.00 -0.03 0.82 -0.02 0.08 -0.07 0.00 0.03 33 1 -0.43 0.01 -0.09 0.29 -0.02 0.00 -0.03 0.01 0.06 34 1 0.15 -0.01 -0.10 0.05 -0.00 -0.03 0.52 0.03 -0.30 35 1 0.09 0.02 -0.04 0.00 -0.00 -0.00 0.01 0.01 -0.02 36 1 -0.19 -0.13 0.15 0.00 -0.00 0.00 -0.06 0.16 -0.28 37 1 -0.44 0.02 -0.14 -0.00 0.00 0.00 0.13 -0.07 0.03 38 1 0.07 0.01 0.04 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 0.24 0.03 0.09 0.00 -0.00 0.00 -0.09 -0.00 -0.03 40 1 0.24 0.01 0.05 0.00 0.00 0.00 -0.10 0.00 0.01 41 1 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 42 1 0.03 -0.01 0.11 -0.00 0.01 0.04 0.05 -0.00 -0.13 43 1 -0.13 -0.04 0.09 -0.02 0.01 0.03 0.14 0.03 -0.10 49 50 51 A A A Frequencies -- 747.4758 748.9330 777.4478 Red. masses -- 3.8112 4.6672 6.5801 Frc consts -- 1.2546 1.5424 2.3433 IR Inten -- 50.4225 64.0533 21.2920 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.01 0.03 0.04 0.00 -0.00 -0.01 2 9 0.03 0.02 0.03 -0.04 -0.03 -0.05 -0.08 -0.05 -0.11 3 9 0.03 0.03 0.02 -0.04 -0.04 -0.04 -0.18 -0.15 -0.16 4 8 0.00 0.03 0.03 0.00 -0.05 -0.05 0.02 0.02 0.02 5 1 -0.00 0.06 0.04 0.01 -0.09 -0.06 0.05 -0.07 -0.07 6 7 -0.00 0.01 0.06 0.00 -0.02 -0.08 -0.00 0.01 0.07 7 7 -0.01 0.02 0.04 0.02 -0.03 -0.06 -0.03 0.04 0.03 8 7 0.03 -0.01 -0.04 -0.03 0.02 0.07 0.09 -0.01 -0.05 9 7 -0.04 0.05 0.05 -0.00 -0.08 -0.10 0.01 0.00 0.02 10 7 0.01 0.01 0.04 0.03 -0.01 -0.04 -0.01 0.01 0.02 11 6 -0.00 0.02 0.05 0.01 -0.03 -0.07 -0.00 0.02 0.05 12 6 -0.01 -0.02 0.04 0.02 0.04 -0.06 -0.01 -0.02 0.05 13 6 0.02 -0.01 -0.16 -0.06 0.01 0.23 -0.15 -0.07 -0.22 14 6 0.01 0.03 -0.07 -0.01 -0.04 0.11 -0.02 0.02 -0.05 15 6 -0.05 -0.01 -0.04 0.09 0.01 0.04 0.21 0.12 0.07 16 6 -0.02 -0.05 -0.03 0.04 0.07 0.05 0.12 0.29 0.15 17 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 18 6 -0.01 -0.01 -0.01 0.02 0.01 0.03 0.10 -0.03 0.11 19 6 -0.01 -0.03 -0.01 0.02 0.04 0.01 0.08 -0.06 0.08 20 6 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 -0.01 0.06 21 6 0.01 -0.11 0.01 0.02 0.16 0.02 0.00 -0.01 0.00 22 6 -0.04 -0.02 0.06 0.03 0.01 -0.10 -0.02 -0.01 0.00 23 6 0.06 0.03 0.01 0.04 -0.03 0.02 0.00 0.01 0.01 24 6 0.07 0.02 0.06 0.09 -0.02 -0.04 -0.02 0.01 0.02 25 6 -0.21 -0.01 -0.03 -0.16 -0.03 -0.08 0.00 0.01 0.02 26 6 0.09 -0.02 0.01 0.06 0.05 0.04 0.00 -0.03 -0.00 27 6 -0.10 -0.03 -0.05 -0.10 0.03 0.01 0.01 -0.03 -0.00 28 6 0.21 0.01 0.04 0.16 0.02 0.06 -0.00 -0.01 -0.01 29 6 -0.10 -0.00 -0.06 -0.10 -0.01 0.02 0.01 0.02 -0.02 30 6 0.11 0.03 -0.01 0.07 -0.02 0.07 0.00 0.02 -0.03 31 6 -0.07 0.00 0.01 -0.04 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.01 0.00 0.04 -0.01 -0.00 -0.07 0.01 -0.02 0.04 33 1 -0.05 0.00 0.08 0.05 -0.00 -0.12 -0.16 0.02 0.10 34 1 -0.06 -0.05 -0.04 0.05 0.07 0.09 0.24 0.29 0.37 35 1 -0.01 -0.02 -0.03 0.03 0.04 0.04 0.16 0.13 0.17 36 1 -0.12 -0.11 0.00 0.08 0.16 0.00 -0.17 -0.02 0.03 37 1 -0.51 0.04 -0.13 -0.43 -0.04 -0.12 0.01 0.01 0.00 38 1 0.39 0.01 0.04 0.28 0.06 0.15 -0.01 -0.03 -0.04 39 1 -0.19 -0.04 -0.06 -0.16 0.02 -0.01 -0.00 -0.01 0.00 40 1 -0.22 -0.01 -0.08 -0.18 -0.02 -0.02 -0.00 0.01 -0.00 41 1 0.34 0.02 0.03 0.25 0.03 0.15 -0.01 -0.01 -0.06 42 1 0.09 -0.04 -0.14 -0.17 0.05 0.22 -0.14 -0.08 -0.19 43 1 -0.04 -0.07 -0.17 0.02 0.09 0.25 -0.17 -0.04 -0.18 52 53 54 A A A Frequencies -- 791.1342 811.9845 819.9863 Red. masses -- 6.8682 1.7129 2.9287 Frc consts -- 2.5328 0.6654 1.1602 IR Inten -- 15.3621 72.7221 196.7506 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.02 -0.00 -0.06 -0.06 5 1 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.08 -0.07 6 7 -0.00 0.01 0.03 0.00 -0.00 -0.01 -0.01 0.01 0.05 7 7 -0.01 0.01 0.02 0.00 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.06 -0.01 -0.05 9 7 -0.02 0.16 0.04 -0.04 0.01 0.01 0.03 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.03 13 6 0.00 -0.01 -0.09 0.01 0.02 0.03 -0.02 -0.07 -0.15 14 6 -0.01 0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.01 0.12 15 6 0.01 0.01 -0.02 -0.01 0.02 0.00 0.03 -0.06 0.02 16 6 0.01 0.00 -0.01 -0.01 0.02 0.01 0.05 -0.05 -0.04 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 18 6 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.06 0.02 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 20 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.02 -0.04 -0.04 -0.01 0.16 0.14 22 6 -0.03 0.03 0.10 0.04 0.02 0.02 -0.00 -0.08 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.07 0.05 -0.02 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.04 0.03 -0.00 25 6 0.05 -0.07 -0.19 -0.05 -0.00 -0.01 -0.02 -0.00 -0.01 26 6 -0.02 0.31 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 0.02 0.01 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.00 -0.01 -0.01 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 32 1 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.04 0.04 -0.01 -0.02 -0.16 0.02 0.08 34 1 -0.07 0.00 0.06 0.11 0.02 -0.04 -0.46 -0.05 0.20 35 1 0.05 0.01 -0.02 -0.02 0.01 0.05 0.08 -0.03 -0.19 36 1 -0.09 -0.12 0.04 0.17 -0.04 -0.03 -0.34 0.16 0.18 37 1 0.04 -0.01 0.08 0.85 -0.00 0.23 0.43 0.05 0.11 38 1 -0.10 0.27 0.28 0.17 0.01 0.04 0.05 0.01 0.04 39 1 0.02 0.10 -0.13 0.06 -0.00 0.01 0.02 0.01 0.01 40 1 0.02 -0.16 -0.02 0.10 0.01 0.03 0.06 -0.00 0.00 41 1 -0.10 0.07 0.42 0.22 0.02 0.05 0.09 -0.01 0.03 42 1 0.06 -0.02 -0.08 0.03 0.01 0.04 -0.10 -0.04 -0.21 43 1 -0.03 -0.04 -0.11 -0.02 -0.01 0.03 0.12 0.04 -0.15 55 56 57 A A A Frequencies -- 847.6885 855.1529 867.0128 Red. masses -- 1.5664 1.3537 1.6853 Frc consts -- 0.6632 0.5833 0.7464 IR Inten -- 48.4514 11.0047 428.6304 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 5 1 -0.00 -0.00 0.04 0.00 -0.01 -0.00 0.00 -0.06 -0.03 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 7 7 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.03 -0.03 -0.03 0.01 0.00 -0.00 0.02 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 -0.01 0.01 0.02 15 6 0.04 -0.01 -0.05 -0.00 0.00 -0.00 -0.01 0.03 -0.04 16 6 -0.13 -0.03 0.09 0.00 0.00 -0.00 0.01 -0.01 -0.04 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 0.00 0.02 -0.02 0.01 -0.00 -0.00 0.14 -0.00 -0.09 19 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.01 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 21 6 -0.00 0.05 0.05 -0.01 0.00 -0.00 -0.03 0.03 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 23 6 -0.01 0.03 0.02 0.01 0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.01 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.02 -0.02 28 6 -0.00 0.00 0.00 0.04 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.08 0.01 0.02 -0.00 -0.00 0.00 -0.07 0.01 0.01 34 1 0.77 -0.03 -0.54 -0.01 0.00 0.01 -0.14 -0.01 0.08 35 1 -0.11 0.03 0.10 -0.01 -0.00 0.02 -0.61 -0.01 0.68 36 1 -0.08 0.04 0.09 0.03 0.00 0.01 0.19 0.02 0.10 37 1 0.01 0.04 0.04 0.01 0.01 0.03 -0.06 0.06 0.08 38 1 0.00 0.01 0.01 0.64 0.06 0.17 -0.04 0.01 -0.00 39 1 0.01 0.00 -0.01 0.60 0.05 0.16 -0.03 -0.00 -0.04 40 1 0.01 -0.01 -0.01 -0.25 -0.02 -0.07 0.04 -0.02 -0.01 41 1 0.00 -0.01 0.01 -0.25 -0.02 -0.06 0.03 -0.02 0.02 42 1 -0.07 -0.02 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.04 43 1 0.03 0.02 -0.03 0.01 0.00 -0.00 0.06 0.03 -0.01 58 59 60 A A A Frequencies -- 874.4061 878.0418 882.5932 Red. masses -- 1.4618 1.6048 2.8563 Frc consts -- 0.6585 0.7290 1.3109 IR Inten -- 28.0040 31.9059 342.4979 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 4 8 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.03 -0.12 -0.01 5 1 -0.00 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.24 0.01 6 7 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.02 -0.06 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 -0.18 -0.00 -0.02 0.01 -0.00 0.00 0.03 -0.02 0.01 13 6 0.02 0.00 -0.02 0.01 0.01 -0.00 0.16 0.07 -0.02 14 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.10 0.04 0.02 15 6 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.08 0.09 -0.07 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.03 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.04 18 6 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.06 0.11 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.07 0.02 20 6 0.00 0.01 0.00 0.01 0.00 -0.00 0.05 0.04 0.00 21 6 -0.00 0.02 0.02 -0.01 0.00 -0.00 -0.08 0.08 0.01 22 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.03 0.00 0.02 -0.02 0.06 0.08 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.01 0.01 0.05 25 6 0.00 0.00 0.00 0.11 0.01 0.03 -0.02 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.03 -0.00 -0.01 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 -0.03 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.02 0.00 0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.02 -0.04 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.03 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.13 -0.01 0.01 -0.01 0.00 0.00 -0.04 0.02 0.01 33 1 0.96 -0.06 0.07 -0.05 0.00 -0.00 -0.17 -0.01 -0.01 34 1 0.02 0.01 -0.00 0.01 0.00 0.00 0.07 0.05 0.02 35 1 0.00 -0.00 0.01 0.06 0.00 -0.05 0.43 -0.00 -0.31 36 1 -0.01 0.02 0.04 0.03 0.00 0.01 0.48 0.05 0.21 37 1 -0.01 0.02 0.02 -0.13 0.01 -0.02 -0.11 0.10 0.11 38 1 -0.00 0.01 0.00 0.12 0.01 0.03 -0.06 0.01 -0.00 39 1 0.00 0.00 -0.01 0.14 0.01 0.03 -0.05 -0.00 -0.06 40 1 0.03 -0.01 -0.00 0.71 0.06 0.18 -0.09 -0.04 -0.06 41 1 0.02 -0.01 0.01 0.56 0.04 0.15 -0.08 -0.04 -0.01 42 1 0.02 0.00 -0.02 0.03 0.00 -0.00 0.32 0.04 -0.05 43 1 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.12 -0.03 -0.08 61 62 63 A A A Frequencies -- 908.6787 909.6834 914.4920 Red. masses -- 1.8620 1.5255 4.0421 Frc consts -- 0.9058 0.7438 1.9917 IR Inten -- 219.5694 59.2421 7.4016 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 0.00 -0.00 -0.02 0.02 -0.01 -0.08 2 9 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.03 -0.02 -0.03 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.02 4 8 0.01 0.04 -0.01 -0.00 -0.02 0.00 0.03 0.13 0.02 5 1 0.03 -0.07 0.03 -0.02 0.04 -0.01 0.03 0.15 0.00 6 7 0.02 0.00 0.02 0.03 -0.01 -0.01 -0.00 -0.01 -0.00 7 7 0.01 0.02 0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.00 0.01 0.01 0.01 -0.00 0.01 9 7 -0.02 0.03 -0.02 0.01 -0.01 0.01 -0.02 -0.12 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.10 0.01 -0.00 -0.16 -0.00 -0.02 0.00 -0.01 -0.00 12 6 0.00 -0.02 0.01 0.03 0.01 -0.01 -0.00 0.02 -0.00 13 6 0.02 -0.02 -0.05 -0.01 0.02 0.03 -0.09 -0.09 0.02 14 6 -0.04 -0.01 0.06 0.02 0.00 -0.03 0.07 -0.06 -0.02 15 6 0.04 -0.04 0.03 -0.02 0.02 -0.01 0.04 -0.06 0.08 16 6 0.01 -0.02 0.03 -0.01 0.01 -0.01 0.05 -0.04 0.03 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.02 0.03 -0.03 0.01 -0.01 0.01 -0.07 0.05 -0.01 19 6 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.06 -0.02 20 6 -0.01 -0.03 -0.00 0.01 0.02 0.00 -0.01 -0.04 -0.02 21 6 -0.14 -0.01 -0.02 0.07 0.01 0.01 -0.07 -0.02 -0.13 22 6 0.05 -0.00 0.02 -0.02 0.00 -0.01 0.04 0.00 -0.00 23 6 0.03 -0.03 -0.07 -0.02 0.02 0.04 -0.04 0.12 0.17 24 6 0.02 -0.01 -0.05 -0.01 0.00 0.03 -0.05 0.03 0.16 25 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.02 0.03 0.06 26 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 27 6 -0.01 -0.03 0.03 0.00 0.01 -0.02 0.03 0.08 -0.10 28 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.04 0.00 0.00 -0.02 -0.00 0.02 -0.13 -0.01 30 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.08 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.55 -0.03 0.05 0.88 -0.02 0.10 -0.02 -0.03 -0.02 33 1 -0.05 -0.01 0.02 -0.15 0.01 -0.03 0.01 0.02 0.01 34 1 0.05 -0.02 -0.02 -0.02 0.01 0.01 -0.08 -0.04 0.06 35 1 -0.05 0.02 -0.01 0.02 -0.01 0.01 0.13 0.03 -0.24 36 1 0.72 -0.05 0.17 -0.34 0.02 -0.09 0.55 -0.02 -0.16 37 1 -0.08 -0.07 -0.16 0.04 0.04 0.08 -0.14 0.20 0.26 38 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.02 0.06 0.01 39 1 -0.02 -0.00 0.05 0.01 0.00 -0.03 0.01 0.01 -0.17 40 1 -0.01 0.04 0.04 0.00 -0.02 -0.02 0.03 -0.12 -0.11 41 1 -0.00 0.03 -0.01 0.00 -0.02 0.00 -0.00 -0.08 0.02 42 1 0.01 -0.01 -0.10 0.01 0.01 0.06 -0.31 -0.02 -0.03 43 1 0.07 0.01 -0.06 -0.04 -0.01 0.03 0.02 0.08 0.09 64 65 66 A A A Frequencies -- 939.5885 953.7143 976.5771 Red. masses -- 3.6492 3.6683 6.8941 Frc consts -- 1.8981 1.9658 3.8738 IR Inten -- 790.8211 96.1747 12.5948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.08 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 4 8 -0.03 -0.10 0.00 -0.03 -0.08 -0.00 0.00 0.02 0.00 5 1 -0.06 -0.03 0.09 -0.05 0.01 -0.00 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 0.36 0.30 7 7 -0.00 -0.07 0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.02 -0.12 0.06 0.01 0.12 -0.05 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.14 -0.31 12 6 0.01 -0.03 -0.01 -0.00 -0.04 -0.01 -0.01 -0.15 0.17 13 6 0.02 0.19 -0.03 -0.03 0.16 -0.05 0.00 -0.03 0.05 14 6 -0.05 0.07 -0.11 -0.01 0.04 0.00 -0.01 -0.00 -0.00 15 6 0.09 -0.08 0.08 0.08 -0.06 0.05 -0.00 0.00 0.00 16 6 0.05 0.01 0.07 0.05 -0.07 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.02 0.04 -0.06 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.06 -0.01 -0.00 -0.00 -0.00 20 6 -0.04 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 21 6 0.02 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.05 0.13 -0.18 -0.07 -0.15 0.26 0.00 0.01 -0.00 24 6 -0.03 0.04 0.09 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.06 -0.05 0.00 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.08 -0.01 -0.00 0.05 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.02 0.07 0.04 -0.03 0.06 0.03 0.09 -0.09 -0.45 33 1 -0.02 -0.05 -0.06 -0.01 -0.06 -0.05 -0.03 -0.42 -0.31 34 1 0.06 0.01 0.06 0.04 -0.07 0.08 -0.01 0.00 -0.00 35 1 -0.18 0.00 0.07 -0.05 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.01 0.01 0.02 0.04 0.00 0.02 -0.07 -0.00 -0.05 37 1 0.09 0.00 -0.37 -0.14 0.03 0.52 0.01 0.00 -0.01 38 1 0.01 0.05 -0.05 0.00 -0.04 0.07 -0.00 0.00 -0.00 39 1 0.05 0.02 -0.08 -0.07 -0.02 0.04 0.01 0.00 -0.00 40 1 0.03 -0.07 -0.06 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 0.48 0.02 0.26 0.39 -0.00 0.24 -0.02 -0.01 -0.03 43 1 -0.38 -0.28 -0.15 -0.35 -0.25 -0.18 -0.02 0.02 0.13 67 68 69 A A A Frequencies -- 987.6051 1005.4411 1008.6051 Red. masses -- 1.3351 3.1058 1.3332 Frc consts -- 0.7672 1.8499 0.7991 IR Inten -- 2.3454 345.7220 0.2666 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.03 0.02 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.11 0.57 0.00 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.08 0.02 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.05 0.02 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.18 0.10 -0.06 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.23 -0.07 0.18 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.04 0.05 -0.06 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.05 0.00 -0.07 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.03 -0.05 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.06 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.07 -0.00 -0.03 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.02 0.01 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.04 -0.04 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 -0.00 0.01 0.00 0.00 27 6 -0.12 -0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.00 -0.00 28 6 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 0.01 0.00 0.11 0.01 0.03 30 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.08 0.04 0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 0.02 -0.04 -0.04 -0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.11 0.00 -0.13 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.10 -0.03 -0.01 -0.00 0.00 0.00 36 1 0.01 0.00 -0.00 0.23 0.00 -0.11 -0.00 -0.00 0.00 37 1 -0.03 -0.01 -0.00 0.02 0.01 -0.08 -0.01 -0.00 -0.00 38 1 -0.63 -0.06 -0.16 0.01 0.01 -0.01 -0.03 -0.00 -0.01 39 1 0.71 0.06 0.18 -0.01 -0.01 0.00 0.03 -0.00 0.01 40 1 0.05 0.00 0.01 -0.03 0.01 -0.00 -0.62 -0.05 -0.17 41 1 -0.05 -0.00 -0.01 0.03 -0.00 0.00 0.72 0.05 0.18 42 1 0.00 -0.00 0.00 0.14 -0.06 0.32 -0.00 0.00 -0.01 43 1 -0.00 -0.00 -0.00 -0.30 -0.23 -0.29 0.01 0.00 0.00 70 71 72 A A A Frequencies -- 1035.0853 1039.8950 1047.6075 Red. masses -- 3.8918 2.9381 3.1665 Frc consts -- 2.4567 1.8720 2.0475 IR Inten -- 1159.8248 12.8576 53.3485 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 9 0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.01 0.00 4 8 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.15 0.00 5 1 -0.02 0.06 0.16 -0.00 0.01 0.03 0.11 -0.37 -0.03 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.08 0.03 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.01 9 7 -0.00 0.04 0.00 -0.01 -0.03 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 13 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.08 0.07 -0.06 14 6 0.02 0.01 -0.09 0.01 0.00 -0.04 -0.19 -0.16 0.20 15 6 0.07 -0.15 0.08 0.01 -0.03 0.02 0.03 -0.02 -0.03 16 6 -0.07 0.26 -0.08 -0.01 0.04 -0.01 -0.02 0.04 0.00 17 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 18 6 0.06 -0.22 0.06 0.01 -0.03 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.02 -0.01 -0.00 0.03 -0.00 20 6 -0.07 -0.12 -0.05 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 21 6 -0.03 0.03 0.04 -0.00 0.01 0.01 0.07 -0.06 -0.03 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.07 -0.01 23 6 -0.01 -0.06 0.06 -0.00 0.03 0.01 -0.01 0.03 0.01 24 6 0.00 0.03 -0.02 -0.00 0.00 0.01 0.00 -0.01 0.00 25 6 -0.00 0.01 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.01 26 6 0.00 -0.04 0.01 -0.00 0.19 -0.05 0.00 0.00 0.00 27 6 0.00 0.04 -0.02 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.04 0.01 -0.01 0.20 -0.05 -0.00 0.01 0.00 30 6 0.00 0.03 -0.02 -0.01 -0.17 0.09 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 0.12 0.07 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.03 34 1 -0.15 0.27 -0.41 -0.03 0.05 -0.06 0.05 0.05 -0.09 35 1 -0.10 -0.57 -0.03 -0.01 -0.09 -0.01 -0.09 -0.11 0.07 36 1 0.11 0.02 0.19 0.02 0.01 0.03 -0.17 -0.01 -0.64 37 1 -0.05 -0.03 0.11 -0.01 0.07 0.05 -0.00 0.08 0.09 38 1 -0.03 -0.06 0.10 0.06 0.25 -0.35 -0.01 -0.00 0.02 39 1 -0.01 0.09 0.03 0.07 -0.43 -0.10 0.00 -0.01 -0.00 40 1 -0.02 -0.05 0.05 0.08 0.26 -0.34 -0.00 0.01 0.00 41 1 -0.01 0.10 0.04 0.05 -0.45 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.00 0.04 -0.02 0.00 0.00 0.19 0.02 0.07 43 1 -0.07 -0.04 0.01 -0.01 0.00 0.02 0.11 -0.12 -0.30 73 74 75 A A A Frequencies -- 1051.6428 1106.8040 1153.2913 Red. masses -- 4.3357 2.1371 1.3399 Frc consts -- 2.8252 1.5425 1.0500 IR Inten -- 60.8375 33.6960 13.8204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.05 0.00 -0.01 0.05 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.02 0.37 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.03 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.01 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.08 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.01 0.08 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.03 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.00 22 6 -0.00 0.03 -0.01 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 0.00 0.01 0.12 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.03 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 -0.01 -0.43 -0.17 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.01 -0.46 -0.33 0.00 0.01 0.01 0.00 -0.00 0.00 34 1 -0.01 0.02 -0.05 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 -0.02 -0.05 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.05 -0.01 -0.24 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.03 0.02 -0.15 0.59 0.55 0.00 -0.03 -0.03 38 1 -0.00 0.00 0.00 -0.10 -0.08 0.33 -0.08 0.02 0.33 39 1 0.00 -0.01 -0.00 0.00 -0.04 0.03 0.11 -0.27 -0.32 40 1 0.00 0.00 -0.00 -0.07 0.05 0.25 -0.13 -0.04 0.50 41 1 0.00 -0.01 -0.01 -0.01 0.15 0.02 0.14 -0.45 -0.42 42 1 0.18 0.02 0.15 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.21 -0.05 0.12 -0.03 0.01 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1179.5277 1182.9071 1193.3268 Red. masses -- 1.7082 1.9313 1.9220 Frc consts -- 1.4003 1.5922 1.6126 IR Inten -- 61.2056 24.7804 227.3083 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 1 0.05 -0.16 -0.02 0.01 -0.05 -0.00 -0.02 0.09 -0.06 6 7 -0.00 0.02 0.02 -0.00 -0.10 -0.02 -0.00 0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.02 -0.00 -0.00 -0.00 8 7 0.00 0.10 -0.03 0.01 0.00 -0.07 0.00 -0.00 0.00 9 7 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.04 0.04 0.01 0.17 -0.07 0.00 -0.00 -0.00 12 6 0.00 -0.08 -0.03 -0.01 -0.15 0.06 0.00 0.01 -0.00 13 6 0.01 0.03 0.01 -0.00 0.01 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.11 -0.10 0.01 -0.02 -0.03 0.02 0.02 0.02 15 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.03 -0.01 -0.04 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.04 0.02 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.05 -0.06 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.04 0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 20 6 0.01 0.01 0.01 0.00 0.00 -0.00 -0.14 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.01 0.01 -0.00 0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.06 0.04 0.00 0.64 0.17 -0.00 -0.00 -0.00 33 1 0.01 -0.26 -0.36 -0.04 0.14 0.62 0.00 0.01 -0.00 34 1 0.09 -0.01 0.16 0.02 -0.00 0.04 0.35 0.03 0.53 35 1 0.01 0.06 0.00 0.01 0.03 0.01 0.25 0.59 0.26 36 1 -0.03 0.04 0.29 -0.01 0.01 0.07 0.05 0.02 -0.16 37 1 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.02 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.36 0.04 0.50 -0.13 0.02 0.21 -0.03 0.00 -0.02 43 1 0.28 -0.06 -0.34 0.04 0.00 0.00 -0.02 -0.02 0.01 79 80 81 A A A Frequencies -- 1214.0536 1223.8497 1244.3546 Red. masses -- 1.2342 1.4770 3.2792 Frc consts -- 1.0718 1.3034 2.9916 IR Inten -- 6.2528 7.6136 69.4045 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.18 -0.07 0.00 -0.01 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 8 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 12 6 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.03 15 6 -0.00 -0.00 -0.00 -0.07 -0.03 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.05 -0.07 0.06 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.08 26 6 0.01 0.02 -0.04 0.00 -0.00 0.00 0.03 -0.10 -0.09 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.03 -0.03 -0.09 -0.00 0.00 0.00 -0.09 0.12 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.11 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.00 -0.13 -0.07 33 1 -0.00 0.00 0.00 -0.01 0.04 0.06 -0.01 0.07 0.14 34 1 0.01 0.00 0.02 0.40 0.02 0.61 -0.01 -0.00 -0.02 35 1 0.00 0.01 0.00 -0.27 -0.49 -0.22 0.04 0.08 0.02 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.02 -0.06 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.03 0.07 -0.17 -0.23 38 1 0.09 0.08 -0.38 -0.00 -0.00 0.01 0.14 -0.05 -0.52 39 1 -0.15 0.51 0.40 0.00 -0.01 -0.00 -0.03 0.02 0.11 40 1 -0.12 -0.11 0.48 -0.00 0.00 0.00 0.00 0.07 -0.03 41 1 0.07 -0.28 -0.17 0.00 -0.00 -0.00 0.14 -0.36 -0.42 42 1 -0.00 0.00 0.00 0.08 -0.01 -0.06 0.03 0.01 -0.00 43 1 -0.00 -0.00 0.00 -0.04 0.01 0.04 -0.06 -0.01 0.04 82 83 84 A A A Frequencies -- 1247.9195 1258.0953 1259.5041 Red. masses -- 1.5612 1.9230 3.6930 Frc consts -- 1.4325 1.7933 3.4516 IR Inten -- 15.0436 168.9044 109.1883 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 2 9 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.07 -0.07 -0.09 3 9 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.04 0.03 0.03 4 8 -0.00 0.03 0.00 0.00 -0.02 -0.00 0.01 -0.03 0.00 5 1 0.02 -0.07 0.00 -0.01 0.01 -0.00 -0.02 0.13 -0.00 6 7 0.01 0.09 -0.06 0.00 0.03 -0.01 0.00 0.04 -0.01 7 7 -0.01 0.00 0.08 -0.00 -0.01 0.03 -0.00 -0.02 0.04 8 7 0.01 -0.04 -0.07 0.01 0.02 -0.04 0.01 0.03 -0.06 9 7 -0.00 0.01 0.00 0.00 -0.02 -0.02 -0.00 0.00 0.01 10 7 -0.00 0.01 0.02 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 12 6 -0.00 -0.03 0.00 -0.00 -0.03 -0.01 -0.00 -0.04 -0.01 13 6 -0.00 0.04 0.04 -0.01 -0.01 0.02 -0.00 -0.02 0.03 14 6 0.01 -0.06 -0.02 0.00 0.05 0.04 0.02 0.06 0.02 15 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.10 0.06 -0.11 16 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.04 0.05 0.05 17 6 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.14 0.18 0.16 18 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.07 0.04 0.08 19 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 -0.13 0.03 20 6 0.02 0.02 0.01 -0.01 -0.02 -0.01 -0.13 -0.07 -0.13 21 6 -0.00 0.02 0.01 -0.01 -0.05 -0.00 0.00 0.01 0.00 22 6 0.00 -0.02 0.00 0.01 0.08 -0.04 -0.01 -0.04 0.02 23 6 -0.00 0.01 0.00 0.03 -0.09 -0.09 -0.01 0.02 0.03 24 6 -0.00 -0.00 0.00 0.02 -0.01 -0.06 -0.00 0.02 0.02 25 6 0.00 -0.01 -0.01 -0.04 0.08 0.14 0.02 -0.02 -0.05 26 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.01 0.00 0.02 -0.03 -0.00 -0.01 0.02 28 6 0.01 -0.02 -0.04 -0.02 0.02 0.06 0.00 0.00 -0.00 29 6 0.00 0.00 -0.01 0.01 -0.05 -0.01 -0.00 0.02 0.01 30 6 -0.00 -0.00 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.01 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 32 1 0.02 -0.58 -0.31 0.00 -0.16 -0.08 0.00 -0.21 -0.10 33 1 -0.03 0.30 0.59 -0.01 0.05 0.14 -0.01 0.06 0.18 34 1 -0.01 -0.01 -0.01 0.02 0.01 0.03 -0.08 0.07 -0.11 35 1 0.05 0.14 0.04 -0.03 -0.08 -0.01 -0.14 -0.58 -0.14 36 1 -0.00 0.02 0.03 -0.06 -0.08 0.24 0.08 0.04 -0.29 37 1 0.01 -0.04 -0.06 -0.15 0.40 0.55 0.04 -0.13 -0.16 38 1 -0.02 0.00 0.10 0.05 0.03 -0.26 -0.01 -0.01 0.07 39 1 0.00 -0.00 -0.01 0.01 -0.00 -0.04 -0.01 0.01 0.03 40 1 -0.01 -0.01 0.04 0.08 -0.00 -0.30 -0.03 0.00 0.11 41 1 -0.03 0.08 0.08 0.06 -0.24 -0.17 -0.01 0.04 0.02 42 1 0.05 0.02 0.07 -0.11 0.01 0.10 -0.22 0.02 0.17 43 1 -0.07 -0.03 0.03 0.12 0.01 -0.09 0.15 0.00 -0.09 85 86 87 A A A Frequencies -- 1284.0338 1296.4669 1308.5109 Red. masses -- 3.7567 2.5737 1.7214 Frc consts -- 3.6493 2.5488 1.7365 IR Inten -- 150.5219 262.7668 25.6243 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 0.06 0.03 0.01 0.06 -0.04 0.00 5 1 -0.04 0.14 -0.01 -0.10 0.76 0.05 -0.10 0.67 0.04 6 7 -0.00 0.03 0.01 0.00 -0.02 -0.00 -0.00 0.02 0.01 7 7 -0.00 -0.04 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.02 8 7 0.02 0.08 -0.08 -0.01 -0.04 0.03 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 0.01 -0.08 -0.04 -0.01 0.03 0.02 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.06 -0.03 0.00 0.03 0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.05 0.04 0.04 0.02 -0.01 0.01 -0.03 0.03 14 6 -0.04 0.20 0.04 -0.09 -0.20 -0.10 -0.13 0.05 -0.02 15 6 0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.03 -0.00 0.03 16 6 -0.02 -0.01 -0.02 0.03 0.01 0.04 0.00 -0.01 0.00 17 6 -0.04 -0.05 -0.05 0.04 0.05 0.04 -0.02 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.03 19 6 0.00 0.04 0.00 -0.01 -0.04 -0.00 0.01 0.02 0.01 20 6 0.03 -0.03 0.03 -0.02 0.05 -0.03 0.03 0.02 0.04 21 6 -0.01 -0.15 0.02 -0.03 0.01 0.10 0.01 0.04 0.02 22 6 -0.00 0.24 0.02 -0.01 0.09 0.04 -0.01 -0.11 0.01 23 6 -0.03 -0.00 0.09 -0.00 -0.05 0.01 0.01 -0.01 -0.02 24 6 -0.00 0.13 0.00 0.01 0.10 -0.05 0.00 -0.01 -0.01 25 6 0.02 0.04 -0.10 -0.01 0.07 -0.01 -0.00 -0.01 0.02 26 6 -0.01 -0.01 0.03 -0.00 -0.01 0.02 0.00 0.00 -0.01 27 6 0.00 -0.03 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 28 6 0.01 0.01 -0.03 0.00 0.01 -0.02 -0.00 -0.01 0.01 29 6 -0.01 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.00 -0.01 30 6 0.01 -0.04 -0.01 -0.00 -0.02 0.01 -0.00 0.01 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.08 -0.00 0.00 0.06 0.01 -0.00 0.00 0.03 33 1 0.00 -0.04 0.03 -0.01 0.01 -0.02 -0.00 -0.03 0.00 34 1 0.02 -0.01 0.03 -0.04 0.00 -0.03 -0.06 -0.01 -0.07 35 1 -0.03 0.02 -0.01 0.05 0.13 0.08 -0.00 0.08 0.01 36 1 -0.06 -0.17 0.14 -0.04 -0.01 0.31 0.15 0.10 -0.59 37 1 0.10 -0.38 -0.39 0.01 -0.09 -0.03 -0.02 0.09 0.10 38 1 -0.07 -0.07 0.33 -0.04 -0.04 0.19 0.01 0.01 -0.06 39 1 -0.01 -0.00 0.03 -0.00 0.01 0.01 0.00 0.00 -0.01 40 1 -0.02 -0.00 0.08 0.02 -0.00 -0.09 0.00 0.00 -0.01 41 1 0.01 -0.05 -0.01 0.03 -0.14 -0.08 0.00 0.00 -0.00 42 1 -0.30 0.01 0.17 0.18 0.00 -0.13 -0.09 0.00 0.02 43 1 0.31 0.06 -0.16 -0.11 -0.05 0.05 0.21 0.05 -0.07 88 89 90 A A A Frequencies -- 1331.7957 1336.3313 1346.3527 Red. masses -- 1.7935 2.3738 2.2339 Frc consts -- 1.8742 2.4976 2.3858 IR Inten -- 71.4361 7.0346 142.1215 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.03 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 5 1 -0.06 0.36 0.01 -0.02 0.11 -0.00 0.02 -0.11 -0.01 6 7 -0.00 -0.05 0.00 0.01 0.14 -0.01 -0.00 -0.05 0.02 7 7 -0.00 0.00 0.05 0.01 -0.02 -0.13 -0.00 -0.00 0.05 8 7 0.00 0.00 0.04 0.01 0.00 -0.11 -0.01 0.01 0.01 9 7 -0.01 0.04 0.01 0.01 0.01 -0.04 0.04 -0.03 -0.13 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.01 0.06 -0.06 -0.02 -0.15 0.16 0.01 0.04 -0.05 12 6 0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 0.02 -0.00 -0.02 14 6 -0.08 -0.00 0.05 -0.02 -0.03 0.02 0.04 0.01 -0.07 15 6 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 0.01 0.01 0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 -0.00 -0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 21 6 0.02 -0.03 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.08 22 6 0.03 0.04 -0.09 0.00 0.04 -0.01 -0.04 0.03 0.14 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 0.00 -0.00 -0.01 24 6 -0.01 -0.07 0.05 -0.00 -0.05 0.02 0.01 -0.03 -0.04 25 6 0.00 -0.11 0.02 -0.00 -0.06 0.03 -0.02 0.01 0.07 26 6 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.02 0.08 27 6 -0.01 0.03 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.01 28 6 -0.00 0.02 0.01 -0.00 0.03 -0.01 0.00 0.14 -0.05 29 6 0.01 0.02 -0.03 0.00 0.00 -0.02 0.00 -0.04 0.00 30 6 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.16 -0.19 -0.03 0.37 0.47 0.01 -0.10 -0.13 33 1 -0.00 -0.01 -0.03 -0.01 0.06 0.17 0.01 -0.03 -0.09 34 1 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.02 0.05 0.04 0.01 0.01 0.01 -0.01 -0.03 -0.03 36 1 -0.14 -0.09 0.51 -0.06 -0.04 0.22 0.09 0.05 -0.32 37 1 0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 0.01 0.01 38 1 0.08 0.07 -0.33 0.07 0.06 -0.29 0.11 0.07 -0.48 39 1 0.05 -0.16 -0.12 0.05 -0.16 -0.13 0.11 -0.36 -0.29 40 1 -0.07 -0.03 0.28 -0.05 -0.04 0.21 -0.08 -0.10 0.35 41 1 -0.07 0.27 0.18 -0.05 0.19 0.13 -0.07 0.21 0.19 42 1 0.02 -0.01 -0.03 -0.05 0.02 0.00 -0.10 0.02 0.05 43 1 0.20 -0.02 -0.21 -0.27 0.02 0.33 -0.12 -0.01 0.10 91 92 93 A A A Frequencies -- 1361.8970 1370.8566 1386.3987 Red. masses -- 2.4416 2.9014 5.0520 Frc consts -- 2.6682 3.2125 5.7212 IR Inten -- 395.1208 43.6931 481.3713 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.02 -0.00 5 1 0.01 -0.09 0.01 -0.01 0.03 -0.00 0.04 -0.30 -0.01 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.07 -0.01 -0.03 0.05 7 7 0.01 0.04 -0.06 -0.01 -0.05 0.06 -0.00 -0.02 0.03 8 7 0.01 -0.06 0.05 -0.01 0.08 -0.09 0.01 0.04 -0.08 9 7 -0.03 -0.02 0.12 -0.04 0.01 0.14 -0.01 -0.09 0.06 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.04 -0.02 0.00 0.02 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.00 -0.07 0.00 0.00 -0.03 13 6 -0.09 0.02 0.05 0.09 -0.02 -0.04 -0.05 -0.01 0.05 14 6 0.01 0.01 -0.01 -0.01 -0.01 0.09 0.07 0.01 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.02 -0.12 0.00 16 6 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.04 -0.05 0.05 17 6 0.00 -0.00 0.00 -0.02 0.04 -0.02 -0.05 0.17 -0.07 18 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.12 -0.02 19 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.06 -0.04 0.07 20 6 0.00 -0.00 0.01 -0.00 0.04 -0.01 -0.01 0.18 -0.04 21 6 0.00 0.01 -0.01 0.01 0.01 -0.06 -0.03 -0.02 0.07 22 6 0.02 -0.04 -0.07 0.03 -0.06 -0.11 0.01 0.02 -0.04 23 6 0.01 -0.06 -0.02 0.01 -0.04 -0.02 0.00 -0.10 0.01 24 6 0.00 0.11 -0.02 -0.00 0.07 0.01 0.01 0.24 -0.07 25 6 0.01 0.07 -0.05 0.01 0.10 -0.07 -0.00 -0.17 0.06 26 6 -0.01 -0.04 0.05 -0.01 -0.04 0.04 0.03 0.01 -0.11 27 6 0.00 -0.06 0.01 0.01 -0.07 -0.00 -0.04 0.13 0.10 28 6 -0.00 0.16 -0.04 -0.00 0.14 -0.04 -0.00 -0.11 0.05 29 6 -0.01 -0.03 0.04 -0.01 -0.02 0.06 0.04 0.04 -0.16 30 6 0.02 -0.08 -0.04 0.02 -0.08 -0.04 -0.02 0.07 0.06 31 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 32 1 -0.01 0.11 0.12 0.01 -0.09 -0.09 0.00 0.00 -0.01 33 1 -0.00 0.02 0.11 0.00 -0.01 -0.11 0.01 -0.04 -0.11 34 1 -0.00 -0.00 -0.00 0.02 -0.02 0.02 0.10 -0.06 0.13 35 1 -0.01 0.01 0.01 -0.00 0.01 0.03 0.02 0.01 0.05 36 1 0.01 0.01 -0.06 -0.03 -0.02 0.14 0.10 0.02 -0.28 37 1 -0.04 0.05 0.14 -0.03 0.06 0.12 -0.02 -0.05 0.10 38 1 0.02 -0.02 -0.10 -0.01 -0.04 0.06 0.03 0.02 -0.15 39 1 0.04 -0.20 -0.10 0.00 -0.07 0.01 0.07 -0.23 -0.18 40 1 -0.07 -0.07 0.29 -0.03 -0.04 0.14 -0.08 -0.05 0.33 41 1 -0.03 0.09 0.10 -0.01 0.01 0.03 -0.04 0.12 0.10 42 1 0.33 -0.07 -0.09 -0.26 0.06 0.03 0.28 -0.05 -0.19 43 1 0.51 0.04 -0.49 -0.56 -0.02 0.58 0.02 0.10 0.10 94 95 96 A A A Frequencies -- 1391.1164 1393.8749 1431.2758 Red. masses -- 6.2797 2.4166 3.7738 Frc consts -- 7.1601 2.7663 4.5549 IR Inten -- 246.4450 166.5031 80.8613 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.03 3 9 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 4 8 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 -0.00 -0.03 -0.02 0.02 -0.10 -0.01 0.01 -0.11 0.02 6 7 0.01 0.04 -0.09 -0.01 -0.03 0.09 -0.00 -0.00 0.01 7 7 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 -0.01 -0.01 8 7 -0.02 -0.05 0.13 0.03 0.08 -0.15 -0.00 -0.01 0.01 9 7 0.02 0.06 -0.08 0.01 0.04 -0.05 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.03 -0.01 -0.00 0.02 0.01 -0.00 0.01 0.01 12 6 -0.01 -0.02 0.07 0.01 -0.00 -0.06 0.00 0.01 -0.01 13 6 0.03 -0.00 -0.07 -0.11 -0.01 0.13 -0.00 -0.01 -0.01 14 6 -0.01 0.10 0.01 0.02 -0.03 -0.03 0.05 0.03 0.03 15 6 -0.01 -0.25 0.01 -0.02 -0.06 -0.01 -0.16 -0.04 -0.18 16 6 0.09 -0.06 0.12 0.02 0.01 0.02 0.10 0.12 0.12 17 6 -0.11 0.26 -0.13 0.00 0.04 0.00 0.10 -0.06 0.11 18 6 -0.02 -0.19 -0.03 0.01 -0.02 0.01 -0.14 -0.16 -0.16 19 6 0.10 -0.02 0.11 -0.01 -0.00 -0.01 0.08 0.13 0.08 20 6 -0.03 0.27 -0.08 -0.01 0.03 -0.01 0.05 -0.09 0.07 21 6 0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 22 6 -0.02 -0.00 0.05 -0.01 0.01 0.02 -0.01 -0.00 0.03 23 6 -0.00 0.08 0.00 -0.00 0.05 0.01 0.00 -0.01 -0.00 24 6 -0.01 -0.17 0.04 -0.00 -0.11 0.02 -0.00 0.01 0.00 25 6 -0.00 0.09 -0.02 -0.00 0.05 -0.01 0.00 -0.00 -0.00 26 6 -0.02 0.00 0.07 -0.01 0.00 0.04 0.00 -0.00 -0.00 27 6 0.02 -0.07 -0.07 0.01 -0.04 -0.04 -0.00 0.00 0.00 28 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 29 6 -0.02 -0.02 0.09 -0.01 -0.01 0.06 0.00 -0.00 -0.01 30 6 0.01 -0.03 -0.03 0.01 -0.02 -0.02 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.00 0.02 0.02 0.00 -0.02 -0.01 33 1 -0.01 0.01 0.14 0.01 -0.04 -0.14 0.00 0.03 0.02 34 1 0.13 -0.07 0.14 0.04 0.01 0.05 -0.28 0.16 -0.38 35 1 0.05 -0.00 0.05 0.04 0.03 0.02 0.08 0.64 0.21 36 1 0.03 -0.01 -0.05 -0.04 -0.01 0.11 0.00 0.01 -0.04 37 1 0.02 0.02 -0.09 0.02 0.01 -0.06 -0.00 -0.00 0.01 38 1 -0.01 0.00 0.06 -0.01 0.00 0.03 -0.00 -0.00 0.00 39 1 -0.04 0.15 0.10 -0.03 0.10 0.06 0.00 -0.01 -0.01 40 1 0.06 0.04 -0.23 0.04 0.03 -0.15 -0.00 -0.00 0.01 41 1 0.02 -0.06 -0.06 0.01 -0.03 -0.04 0.00 -0.01 -0.00 42 1 -0.37 0.03 0.33 0.66 -0.10 -0.49 -0.02 -0.03 0.12 43 1 0.15 -0.07 -0.27 0.25 0.18 0.02 0.04 0.08 0.04 97 98 99 A A A Frequencies -- 1437.3105 1466.1953 1471.2242 Red. masses -- 4.4270 2.1279 3.3449 Frc consts -- 5.3884 2.6952 4.2657 IR Inten -- 18.4517 218.7503 136.8284 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 -0.00 0.02 -0.03 -0.00 0.02 -0.00 6 7 0.02 0.07 -0.20 0.00 0.01 -0.02 0.00 0.00 0.00 7 7 -0.02 0.09 0.19 0.00 -0.01 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.01 -0.02 0.04 0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 6 0.02 -0.18 -0.22 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.03 -0.12 0.28 -0.00 -0.03 -0.00 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.00 -0.02 -0.04 -0.09 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.02 -0.01 -0.10 -0.01 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 -0.05 0.03 -0.06 0.01 0.00 0.01 17 6 0.01 -0.01 0.02 0.07 0.07 0.09 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 0.04 -0.02 0.04 0.00 0.01 0.00 19 6 -0.00 0.01 -0.01 -0.11 0.01 -0.13 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 0.07 0.02 0.08 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.04 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.12 0.03 25 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.12 -0.05 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.13 -0.06 29 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.05 -0.10 -0.15 30 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.06 0.07 0.19 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 32 1 0.01 0.34 0.04 0.00 -0.05 -0.03 -0.00 -0.01 0.00 33 1 0.01 -0.47 -0.29 -0.01 -0.00 0.06 -0.00 0.00 0.01 34 1 -0.01 0.02 -0.01 0.21 0.03 0.30 -0.01 0.00 -0.02 35 1 0.01 0.05 0.02 0.12 0.15 0.11 -0.00 -0.03 -0.02 36 1 -0.01 -0.01 0.02 0.02 -0.00 -0.07 -0.03 0.00 0.10 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.06 38 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.09 -0.20 0.40 39 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.07 -0.41 -0.15 40 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.06 -0.21 0.30 41 1 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.08 -0.43 -0.17 42 1 0.10 0.01 -0.45 0.28 -0.21 0.45 0.00 0.01 -0.06 43 1 -0.20 -0.05 0.17 0.15 0.50 0.33 0.01 -0.03 -0.04 100 101 102 A A A Frequencies -- 1478.7480 1501.8659 1507.0551 Red. masses -- 1.7573 4.4427 3.3933 Frc consts -- 2.2641 5.9042 4.5408 IR Inten -- 100.6569 368.7648 39.5900 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.06 7 7 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.11 8 7 -0.01 0.05 0.04 -0.00 0.02 0.02 -0.02 0.23 0.21 9 7 0.00 -0.00 -0.01 0.05 0.04 -0.19 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.09 0.10 12 6 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.19 -0.07 13 6 -0.03 -0.03 -0.08 -0.00 -0.00 0.00 0.01 -0.05 -0.01 14 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.07 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.04 -0.02 0.05 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.06 -0.06 -0.07 0.01 0.03 0.01 0.00 0.00 0.00 18 6 -0.02 0.04 -0.02 0.00 -0.02 0.00 -0.00 -0.00 -0.00 19 6 0.08 -0.02 0.09 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.07 -0.02 -0.07 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.01 -0.03 0.00 0.08 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.17 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.01 -0.10 0.10 0.35 0.01 0.01 -0.04 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 0.01 26 6 0.00 0.00 -0.00 0.03 0.03 -0.11 -0.00 -0.00 0.02 27 6 0.00 -0.00 -0.00 0.00 -0.08 0.01 0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.03 0.09 0.00 -0.01 -0.00 29 6 -0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 -0.00 0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.03 -0.02 -0.00 -0.03 -0.01 -0.01 -0.31 -0.10 33 1 -0.01 -0.02 0.05 -0.00 -0.00 0.03 -0.04 -0.01 0.32 34 1 -0.16 -0.02 -0.22 0.04 -0.01 0.06 0.00 -0.00 0.00 35 1 -0.09 -0.15 -0.09 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.02 -0.00 0.09 -0.02 0.02 0.05 -0.01 0.01 0.04 37 1 -0.00 0.00 0.01 -0.12 0.22 0.41 0.01 -0.02 -0.03 38 1 -0.00 0.00 0.00 -0.09 -0.03 0.32 0.01 0.01 -0.05 39 1 -0.00 0.01 0.01 -0.09 0.22 0.26 0.01 -0.01 -0.02 40 1 -0.00 0.00 0.01 -0.09 0.00 0.34 0.01 0.01 -0.03 41 1 -0.00 0.01 0.01 -0.07 0.22 0.20 0.00 -0.00 -0.01 42 1 0.42 -0.23 0.38 0.02 0.00 -0.07 0.04 0.07 -0.71 43 1 0.16 0.53 0.36 -0.01 -0.02 -0.01 -0.15 -0.23 -0.06 103 104 105 A A A Frequencies -- 1570.7537 1584.6130 1589.2308 Red. masses -- 3.7421 5.1653 8.1841 Frc consts -- 5.4399 7.6418 12.1785 IR Inten -- 49.1138 50.2936 1445.8481 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 5 1 0.00 -0.03 0.01 0.01 -0.04 0.01 0.00 0.00 0.01 6 7 0.00 -0.00 -0.02 0.01 -0.02 -0.06 0.00 -0.01 -0.05 7 7 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.00 -0.03 -0.03 8 7 -0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 9 7 -0.01 0.03 0.03 0.01 0.05 -0.04 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 0.02 0.02 -0.00 0.07 0.06 -0.00 0.05 0.05 12 6 -0.00 -0.00 0.02 -0.01 0.01 0.08 -0.01 0.02 0.07 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.03 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.05 -0.07 15 6 -0.03 -0.05 -0.03 -0.05 -0.12 -0.05 0.12 0.36 0.11 16 6 0.01 0.03 0.01 0.02 0.07 0.02 -0.09 -0.17 -0.10 17 6 0.01 -0.07 0.01 0.01 -0.15 0.02 0.01 0.32 -0.01 18 6 0.00 0.05 0.00 0.01 0.12 0.02 -0.07 -0.30 -0.09 19 6 0.01 -0.02 0.01 0.01 -0.04 0.01 0.05 0.09 0.05 20 6 -0.01 0.05 -0.01 -0.00 0.11 -0.02 -0.01 -0.25 0.03 21 6 -0.06 -0.06 0.19 -0.08 -0.07 0.22 -0.08 -0.06 0.20 22 6 0.06 0.06 -0.18 0.07 0.07 -0.22 0.06 0.07 -0.19 23 6 -0.01 0.06 0.04 0.01 -0.04 -0.03 -0.01 0.04 0.03 24 6 0.02 -0.12 -0.07 -0.06 -0.01 0.21 -0.02 -0.10 0.08 25 6 -0.05 0.07 0.15 0.05 -0.09 -0.15 0.01 -0.03 -0.02 26 6 0.02 0.05 -0.11 -0.01 -0.03 0.04 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.04 -0.02 0.06 0.06 -0.01 -0.01 0.02 28 6 -0.04 0.06 0.13 0.03 0.01 -0.13 0.01 0.04 -0.05 29 6 0.03 0.05 -0.12 -0.03 -0.06 0.14 -0.01 -0.03 0.05 30 6 0.02 -0.10 -0.02 -0.01 0.11 0.02 -0.01 0.04 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.06 -0.02 0.00 -0.17 -0.06 0.00 -0.13 -0.05 33 1 0.00 -0.03 -0.02 0.01 -0.10 -0.11 0.00 -0.08 -0.09 34 1 -0.03 0.04 -0.04 -0.04 0.08 -0.08 0.11 -0.20 0.20 35 1 -0.03 -0.04 -0.04 -0.05 -0.09 -0.08 0.08 0.27 0.22 36 1 0.09 -0.03 -0.27 0.12 -0.03 -0.33 0.07 -0.02 -0.21 37 1 0.03 -0.03 -0.10 -0.04 0.10 0.17 -0.01 0.03 0.02 38 1 -0.11 -0.03 0.45 0.06 0.01 -0.26 0.00 -0.00 -0.00 39 1 -0.09 0.26 0.27 0.06 -0.21 -0.16 0.01 -0.06 -0.01 40 1 -0.10 -0.03 0.38 0.09 0.01 -0.34 0.03 -0.01 -0.11 41 1 -0.08 0.23 0.25 0.08 -0.20 -0.23 0.03 -0.07 -0.08 42 1 -0.03 0.01 -0.02 -0.04 0.01 -0.01 0.07 -0.02 0.02 43 1 -0.04 -0.02 0.01 -0.05 -0.02 0.03 -0.04 0.05 0.08 106 107 108 A A A Frequencies -- 1592.9615 1639.4916 1653.8764 Red. masses -- 4.6641 7.0867 7.8355 Frc consts -- 6.9732 11.2231 12.6276 IR Inten -- 39.2666 0.6279 126.1647 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.02 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.22 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.31 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.03 0.00 -0.00 -0.01 0.02 -0.00 -0.03 15 6 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.12 0.05 -0.13 16 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.27 -0.07 0.33 17 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.21 0.16 -0.26 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.13 0.05 0.15 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.22 0.04 -0.26 20 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.13 -0.21 0.18 21 6 0.03 0.03 -0.10 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.03 -0.03 0.10 0.02 0.01 -0.06 0.01 0.01 -0.04 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.02 -0.05 -0.01 -0.09 0.06 -0.00 0.00 0.02 25 6 -0.01 0.02 0.03 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 0.00 0.00 -0.03 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.00 -0.00 -0.01 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.01 0.03 0.00 -0.33 0.09 0.00 -0.01 0.00 29 6 0.01 0.02 -0.03 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.03 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.01 -0.54 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.34 -0.43 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.33 -0.07 -0.43 35 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.26 0.04 36 1 -0.05 0.01 0.13 0.02 -0.01 -0.07 0.02 0.01 -0.10 37 1 0.01 -0.02 -0.04 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.10 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.04 0.02 0.10 -0.18 -0.33 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.07 -0.07 0.12 0.22 -0.00 0.00 0.00 41 1 -0.02 0.04 0.05 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.01 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.05 0.10 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1691.0301 2381.2219 3141.8751 Red. masses -- 6.1018 12.6818 1.0657 Frc consts -- 10.2804 42.3674 6.1980 IR Inten -- 28.7806 191.2988 10.1034 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.06 -0.05 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 0.08 -0.16 -0.23 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 -0.05 0.05 0.17 0.03 -0.04 -0.10 0.00 -0.00 -0.00 29 6 0.08 -0.02 -0.30 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.72 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.08 0.14 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.06 0.32 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.07 -0.15 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 -0.38 -0.06 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.50 0.57 -0.52 112 113 114 A A A Frequencies -- 3181.9608 3240.0730 3250.3304 Red. masses -- 1.0884 1.1020 1.0887 Frc consts -- 6.4925 6.8159 6.7769 IR Inten -- 279.9313 0.8383 6.4513 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 35 1 0.64 -0.46 0.61 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.81 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.35 0.41 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.04 42 1 -0.00 -0.00 -0.00 0.24 0.88 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.23 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3255.5193 3264.3530 3265.1093 Red. masses -- 1.0898 1.0913 1.0963 Frc consts -- 6.8053 6.8518 6.8861 IR Inten -- 1.6188 6.1535 10.9725 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.06 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 30 6 0.01 0.03 -0.03 0.00 -0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.01 1.00 0.02 -0.00 -0.03 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.03 38 1 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.07 -0.53 -0.07 39 1 0.01 0.04 -0.05 -0.00 -0.01 0.02 -0.12 -0.52 0.63 40 1 -0.10 0.84 0.12 0.00 -0.00 -0.00 0.01 -0.07 -0.01 41 1 -0.07 -0.32 0.38 -0.00 0.00 -0.00 -0.02 -0.08 0.09 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3269.4971 3271.7701 3302.9905 Red. masses -- 1.0958 1.0884 1.0974 Frc consts -- 6.9016 6.8641 7.0540 IR Inten -- 3.1788 24.5135 6.4628 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.01 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.01 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.47 0.86 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.04 34 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.01 0.00 0.01 0.99 0.11 -0.00 0.00 -0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.01 0.07 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.02 0.07 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.06 -0.49 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.12 -0.54 0.65 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3309.3545 3323.1059 3829.7171 Red. masses -- 1.0941 1.1001 1.0663 Frc consts -- 7.0598 7.1579 9.2139 IR Inten -- 35.4150 1.5012 56.2441 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.07 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.87 -0.47 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.15 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5379.71894******************** X -0.20686 -0.62577 0.75208 Y 0.01540 0.76653 0.64203 Z 0.97825 -0.14439 0.14893 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01610 0.00281 0.00267 Rotational constants (GHZ): 0.33547 0.05846 0.05569 Zero-point vibrational energy 805590.6 (Joules/Mol) 192.54077 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.78 27.74 40.72 45.53 60.35 (Kelvin) 68.27 86.48 105.28 130.71 144.15 187.11 198.07 235.84 239.27 260.29 273.97 323.92 356.00 400.90 413.21 427.28 451.91 492.04 519.87 545.56 568.84 583.14 585.25 637.38 648.68 664.54 697.93 722.89 769.08 783.68 802.84 816.83 819.36 838.09 855.73 867.07 916.32 945.57 965.29 971.64 975.78 1004.61 1007.52 1075.45 1077.55 1118.57 1138.27 1168.26 1179.78 1219.63 1230.37 1247.44 1258.08 1263.31 1269.85 1307.39 1308.83 1315.75 1351.86 1372.18 1405.08 1420.94 1446.61 1451.16 1489.26 1496.18 1507.27 1513.08 1592.44 1659.33 1697.08 1701.94 1716.93 1746.75 1760.85 1790.35 1795.48 1810.12 1812.15 1847.44 1865.33 1882.66 1916.16 1922.68 1937.10 1959.47 1972.36 1994.72 2001.51 2005.48 2059.29 2067.97 2109.53 2116.76 2127.59 2160.85 2168.32 2259.96 2279.90 2286.55 2291.92 2358.86 2379.56 2433.02 3426.05 4520.46 4578.13 4661.74 4676.50 4683.97 4696.68 4697.76 4704.08 4707.35 4752.27 4761.42 4781.21 5510.11 Zero-point correction= 0.306833 (Hartree/Particle) Thermal correction to Energy= 0.331729 Thermal correction to Enthalpy= 0.332673 Thermal correction to Gibbs Free Energy= 0.248094 Sum of electronic and zero-point Energies= -1756.496013 Sum of electronic and thermal Energies= -1756.471117 Sum of electronic and thermal Enthalpies= -1756.470173 Sum of electronic and thermal Free Energies= -1756.554752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 208.163 95.070 178.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.929 Vibrational 206.385 89.109 97.079 Vibration 1 0.593 1.986 7.379 Vibration 2 0.593 1.986 6.707 Vibration 3 0.593 1.984 5.945 Vibration 4 0.594 1.983 5.724 Vibration 5 0.595 1.980 5.165 Vibration 6 0.595 1.979 4.921 Vibration 7 0.597 1.973 4.454 Vibration 8 0.599 1.967 4.066 Vibration 9 0.602 1.956 3.642 Vibration 10 0.604 1.949 3.451 Vibration 11 0.612 1.923 2.945 Vibration 12 0.614 1.916 2.836 Vibration 13 0.623 1.887 2.504 Vibration 14 0.624 1.884 2.477 Vibration 15 0.630 1.866 2.319 Vibration 16 0.634 1.853 2.224 Vibration 17 0.650 1.803 1.917 Vibration 18 0.661 1.767 1.749 Vibration 19 0.679 1.713 1.542 Vibration 20 0.684 1.697 1.490 Vibration 21 0.691 1.679 1.434 Vibration 22 0.702 1.647 1.341 Vibration 23 0.721 1.592 1.203 Vibration 24 0.736 1.552 1.116 Vibration 25 0.749 1.515 1.042 Vibration 26 0.762 1.480 0.980 Vibration 27 0.770 1.459 0.943 Vibration 28 0.772 1.456 0.938 Vibration 29 0.803 1.376 0.817 Vibration 30 0.810 1.359 0.793 Vibration 31 0.820 1.335 0.761 Vibration 32 0.841 1.283 0.696 Vibration 33 0.858 1.245 0.652 Vibration 34 0.890 1.174 0.577 Vibration 35 0.900 1.151 0.555 Vibration 36 0.914 1.122 0.528 Vibration 37 0.924 1.101 0.509 Vibration 38 0.926 1.097 0.505 Vibration 39 0.939 1.069 0.481 Vibration 40 0.952 1.043 0.459 Vibration 41 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.767332-114 -114.115016 -262.759536 Total V=0 0.104318D+28 27.018358 62.212068 Vib (Bot) 0.860306-130 -130.065347 -299.486529 Vib (Bot) 1 0.150701D+02 1.178115 2.712711 Vib (Bot) 2 0.107440D+02 1.031166 2.374348 Vib (Bot) 3 0.731584D+01 0.864264 1.990042 Vib (Bot) 4 0.654213D+01 0.815719 1.878262 Vib (Bot) 5 0.493190D+01 0.693015 1.595725 Vib (Bot) 6 0.435755D+01 0.639243 1.471911 Vib (Bot) 7 0.343549D+01 0.535988 1.234158 Vib (Bot) 8 0.281726D+01 0.449826 1.035763 Vib (Bot) 9 0.226288D+01 0.354662 0.816640 Vib (Bot) 10 0.204833D+01 0.311400 0.717024 Vib (Bot) 11 0.156756D+01 0.195225 0.449522 Vib (Bot) 12 0.147794D+01 0.169657 0.390649 Vib (Bot) 13 0.123183D+01 0.090551 0.208502 Vib (Bot) 14 0.121326D+01 0.083954 0.193311 Vib (Bot) 15 0.110985D+01 0.045264 0.104225 Vib (Bot) 16 0.105089D+01 0.021557 0.049636 Vib (Bot) 17 0.876691D+00 -0.057153 -0.131600 Vib (Bot) 18 0.789743D+00 -0.102514 -0.236048 Vib (Bot) 19 0.690498D+00 -0.160837 -0.370342 Vib (Bot) 20 0.666884D+00 -0.175950 -0.405139 Vib (Bot) 21 0.641467D+00 -0.192825 -0.443997 Vib (Bot) 22 0.600586D+00 -0.221425 -0.509850 Vib (Bot) 23 0.542285D+00 -0.265772 -0.611964 Vib (Bot) 24 0.506823D+00 -0.295144 -0.679594 Vib (Bot) 25 0.477097D+00 -0.321393 -0.740035 Vib (Bot) 26 0.452343D+00 -0.344532 -0.793314 Vib (Bot) 27 0.438044D+00 -0.358482 -0.825435 Vib (Bot) 28 0.435996D+00 -0.360518 -0.830123 Vib (Bot) 29 0.389290D+00 -0.409727 -0.943432 Vib (Bot) 30 0.380095D+00 -0.420108 -0.967334 Vib (Bot) 31 0.367678D+00 -0.434532 -1.000548 Vib (Bot) 32 0.343269D+00 -0.464365 -1.069240 Vib (Bot) 33 0.326408D+00 -0.486240 -1.119608 Vib (Bot) 34 0.297922D+00 -0.525897 -1.210923 Vib (Bot) 35 0.289582D+00 -0.538228 -1.239315 Vib (Bot) 36 0.279074D+00 -0.554281 -1.276278 Vib (Bot) 37 0.271700D+00 -0.565911 -1.303058 Vib (Bot) 38 0.270389D+00 -0.568011 -1.307893 Vib (Bot) 39 0.260943D+00 -0.583454 -1.343453 Vib (Bot) 40 0.252410D+00 -0.597894 -1.376702 Vib (Bot) 41 0.247102D+00 -0.607124 -1.397954 Vib (V=0) 0.116957D+12 11.068027 25.485075 Vib (V=0) 1 0.155784D+02 1.192522 2.745883 Vib (V=0) 2 0.112556D+02 1.051370 2.420868 Vib (V=0) 3 0.783291D+01 0.893923 2.058334 Vib (V=0) 4 0.706120D+01 0.848879 1.954616 Vib (V=0) 5 0.545719D+01 0.736969 1.696933 Vib (V=0) 6 0.488615D+01 0.688966 1.586404 Vib (V=0) 7 0.397168D+01 0.598974 1.379189 Vib (V=0) 8 0.336128D+01 0.526505 1.212322 Vib (V=0) 9 0.281746D+01 0.449858 1.035837 Vib (V=0) 10 0.260847D+01 0.416386 0.958764 Vib (V=0) 11 0.214537D+01 0.331503 0.763313 Vib (V=0) 12 0.206023D+01 0.313915 0.722816 Vib (V=0) 13 0.182944D+01 0.262318 0.604009 Vib (V=0) 14 0.181225D+01 0.258218 0.594569 Vib (V=0) 15 0.171728D+01 0.234841 0.540741 Vib (V=0) 16 0.166377D+01 0.221094 0.509088 Vib (V=0) 17 0.150925D+01 0.178761 0.411613 Vib (V=0) 18 0.143472D+01 0.156766 0.360967 Vib (V=0) 19 0.135252D+01 0.131143 0.301968 Vib (V=0) 20 0.133351D+01 0.124995 0.287812 Vib (V=0) 21 0.131331D+01 0.118369 0.272554 Vib (V=0) 22 0.128148D+01 0.107710 0.248012 Vib (V=0) 23 0.123761D+01 0.092585 0.213185 Vib (V=0) 24 0.121195D+01 0.083484 0.192229 Vib (V=0) 25 0.119110D+01 0.075949 0.174879 Vib (V=0) 26 0.117425D+01 0.069761 0.160631 Vib (V=0) 27 0.116474D+01 0.066230 0.152500 Vib (V=0) 28 0.116339D+01 0.065727 0.151342 Vib (V=0) 29 0.113368D+01 0.054489 0.125466 Vib (V=0) 30 0.112807D+01 0.052336 0.120508 Vib (V=0) 31 0.112063D+01 0.049464 0.113895 Vib (V=0) 32 0.110649D+01 0.043949 0.101196 Vib (V=0) 33 0.109711D+01 0.040251 0.092681 Vib (V=0) 34 0.108203D+01 0.034239 0.078838 Vib (V=0) 35 0.107780D+01 0.032540 0.074926 Vib (V=0) 36 0.107261D+01 0.030442 0.070095 Vib (V=0) 37 0.106905D+01 0.028999 0.066773 Vib (V=0) 38 0.106843D+01 0.028745 0.066188 Vib (V=0) 39 0.106400D+01 0.026940 0.062031 Vib (V=0) 40 0.106010D+01 0.025346 0.058362 Vib (V=0) 41 0.105773D+01 0.024374 0.056122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.262620D+08 7.419328 17.083634 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000724 -0.000000179 -0.000000335 2 9 -0.000001882 0.000002005 0.000000725 3 9 0.000000476 0.000000053 0.000000232 4 8 -0.000001323 0.000000080 -0.000000508 5 1 -0.000001434 0.000000482 -0.000000232 6 7 -0.000002347 -0.000000179 -0.000001116 7 7 -0.000001133 -0.000000343 -0.000000759 8 7 -0.000001280 -0.000000483 -0.000000881 9 7 0.000000635 -0.000000295 0.000000192 10 7 0.000003637 -0.000000639 0.000000991 11 6 -0.000001791 -0.000000229 -0.000000899 12 6 -0.000002000 -0.000000389 -0.000001130 13 6 -0.000000719 -0.000000621 -0.000000745 14 6 -0.000000703 -0.000000055 -0.000000348 15 6 -0.000000623 0.000000423 0.000000204 16 6 -0.000001307 0.000001033 0.000000222 17 6 -0.000001315 0.000001514 0.000000597 18 6 -0.000000758 0.000001431 0.000000806 19 6 -0.000000128 0.000001335 0.000000702 20 6 -0.000000123 0.000000430 0.000000360 21 6 -0.000000048 -0.000000117 -0.000000057 22 6 0.000000020 -0.000000181 -0.000000110 23 6 -0.000000097 -0.000000222 -0.000000292 24 6 0.000000620 -0.000000294 -0.000000038 25 6 0.000001246 -0.000000389 0.000000228 26 6 0.000001225 -0.000000449 0.000000059 27 6 0.000001837 -0.000000692 0.000000309 28 6 0.000002497 -0.000000533 0.000000591 29 6 0.000002550 -0.000000302 0.000000628 30 6 0.000001926 -0.000000398 0.000000499 31 6 0.000003032 -0.000000463 0.000001136 32 1 -0.000001872 -0.000000079 -0.000000834 33 1 -0.000002241 -0.000000431 -0.000001252 34 1 -0.000001778 0.000001057 0.000000056 35 1 -0.000000706 0.000001976 0.000001179 36 1 0.000000471 -0.000000145 0.000000083 37 1 -0.000000273 -0.000000263 -0.000000405 38 1 0.000000689 -0.000000475 -0.000000074 39 1 0.000001775 -0.000000621 0.000000309 40 1 0.000003026 -0.000000339 0.000001007 41 1 0.000001930 -0.000000252 0.000000638 42 1 -0.000000195 -0.000000768 -0.000000666 43 1 -0.000000795 -0.000000993 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000245 RMS 0.000000036 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00107 0.00348 0.00470 0.00493 0.00600 Eigenvalues --- 0.00793 0.01166 0.01177 0.01544 0.01577 Eigenvalues --- 0.01662 0.01686 0.01756 0.01831 0.01847 Eigenvalues --- 0.02033 0.02146 0.02286 0.02339 0.02382 Eigenvalues --- 0.02437 0.02587 0.02626 0.02705 0.02733 Eigenvalues --- 0.02787 0.02845 0.03110 0.03332 0.03559 Eigenvalues --- 0.03758 0.04247 0.04261 0.04737 0.05462 Eigenvalues --- 0.05520 0.05790 0.06343 0.06479 0.07155 Eigenvalues --- 0.07315 0.07910 0.08131 0.09897 0.10668 Eigenvalues --- 0.10730 0.11080 0.11222 0.11451 0.11664 Eigenvalues --- 0.11931 0.11962 0.12012 0.12152 0.12776 Eigenvalues --- 0.14165 0.14772 0.15401 0.15618 0.16179 Eigenvalues --- 0.17639 0.17905 0.18089 0.18282 0.18914 Eigenvalues --- 0.19222 0.19516 0.20294 0.20972 0.21506 Eigenvalues --- 0.22647 0.23615 0.23930 0.24469 0.26386 Eigenvalues --- 0.26869 0.27956 0.28621 0.29669 0.30174 Eigenvalues --- 0.31350 0.32111 0.32390 0.34994 0.35236 Eigenvalues --- 0.35581 0.36038 0.36644 0.37035 0.37310 Eigenvalues --- 0.37369 0.37500 0.37724 0.37821 0.37911 Eigenvalues --- 0.38098 0.38336 0.38732 0.38870 0.39112 Eigenvalues --- 0.40211 0.40361 0.41297 0.41809 0.43725 Eigenvalues --- 0.43944 0.44066 0.44994 0.46904 0.46925 Eigenvalues --- 0.47332 0.47970 0.48678 0.49557 0.52319 Eigenvalues --- 0.52873 0.53149 0.53670 0.53785 0.54581 Eigenvalues --- 0.57879 0.62717 1.27967 Angle between quadratic step and forces= 82.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00000 0.00000 -0.00000 -0.00000 3.33940 R2 3.17685 -0.00000 0.00000 -0.00000 -0.00000 3.17685 R3 2.54584 0.00000 0.00000 0.00000 0.00000 2.54584 R4 2.59552 0.00000 0.00000 0.00000 0.00000 2.59552 R5 1.82341 0.00000 0.00000 -0.00000 -0.00000 1.82341 R6 2.66126 -0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56500 -0.00000 0.00000 -0.00000 -0.00000 2.56500 R8 2.48940 -0.00000 0.00000 -0.00000 -0.00000 2.48940 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48876 0.00000 0.00000 0.00000 0.00000 2.48876 R11 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R12 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R13 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R14 2.52373 -0.00000 0.00000 -0.00000 -0.00000 2.52373 R15 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 R16 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R17 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 R18 2.92007 -0.00000 0.00000 -0.00000 -0.00000 2.92007 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.05616 0.00000 0.00000 -0.00000 -0.00000 2.05616 R21 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R22 2.77972 0.00000 0.00000 0.00000 0.00000 2.77972 R23 2.63466 0.00000 0.00000 0.00000 0.00000 2.63466 R24 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R25 2.61328 0.00000 0.00000 -0.00000 -0.00000 2.61328 R26 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R27 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R28 2.61000 0.00000 0.00000 0.00000 0.00000 2.61000 R29 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R30 2.57797 0.00000 0.00000 0.00000 0.00000 2.57797 R31 2.60563 -0.00000 0.00000 -0.00000 -0.00000 2.60563 R32 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R33 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R34 2.03582 -0.00000 0.00000 -0.00000 -0.00000 2.03581 R35 2.77383 -0.00000 0.00000 -0.00000 -0.00000 2.77383 R36 2.64025 -0.00000 0.00000 -0.00000 -0.00000 2.64025 R37 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R38 2.61208 0.00000 0.00000 0.00000 0.00000 2.61208 R39 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R40 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R41 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R42 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R43 2.69857 0.00000 0.00000 0.00000 0.00000 2.69857 R44 2.61043 0.00000 0.00000 0.00000 0.00000 2.61043 R45 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R46 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A1 1.55296 -0.00000 0.00000 -0.00000 -0.00000 1.55296 A2 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A3 1.78873 0.00000 0.00000 0.00000 0.00000 1.78873 A4 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A5 1.91571 -0.00000 0.00000 -0.00000 -0.00000 1.91571 A6 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A7 2.25424 -0.00000 0.00000 -0.00000 -0.00000 2.25424 A8 1.95758 -0.00000 0.00000 0.00000 0.00000 1.95758 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A13 2.21931 0.00000 0.00000 0.00000 0.00000 2.21931 A14 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A15 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 A16 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A17 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A18 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A19 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A20 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A21 1.83198 -0.00000 0.00000 0.00000 0.00000 1.83198 A22 1.94985 -0.00000 0.00000 0.00000 0.00000 1.94985 A23 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A24 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A25 1.95626 -0.00000 0.00000 0.00000 0.00000 1.95626 A26 1.85096 -0.00000 0.00000 -0.00000 -0.00000 1.85096 A27 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 A30 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A31 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A32 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A33 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A34 2.08912 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A35 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07759 A37 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 A38 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A39 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A40 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 A41 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A42 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A43 2.22723 -0.00000 0.00000 0.00000 0.00000 2.22723 A44 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96781 0.00000 0.00000 -0.00000 -0.00000 1.96781 A47 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A48 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A49 1.95136 0.00000 0.00000 0.00000 0.00000 1.95136 A50 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A51 2.23108 -0.00000 0.00000 0.00000 0.00000 2.23108 A52 1.99504 0.00000 0.00000 -0.00000 -0.00000 1.99504 A53 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A54 2.18925 -0.00000 0.00000 0.00000 0.00000 2.18925 A55 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A56 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A57 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A60 2.07206 -0.00000 0.00000 -0.00000 -0.00000 2.07206 A61 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A62 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A63 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A64 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A69 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A70 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A71 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A74 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D2 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D3 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D4 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D5 -2.85000 -0.00000 0.00000 0.00000 0.00000 -2.85000 D6 -0.77127 0.00000 0.00000 0.00000 0.00000 -0.77127 D7 1.30460 -0.00000 0.00000 0.00000 0.00000 1.30460 D8 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00348 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.01179 0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D12 -0.01311 0.00000 0.00000 -0.00000 -0.00000 -0.01311 D13 -3.03776 0.00000 0.00000 0.00000 0.00000 -3.03776 D14 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00596 D15 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D16 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01649 D17 -3.12789 -0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02830 -0.00000 0.00000 -0.00000 -0.00000 3.02830 D19 -0.11608 -0.00000 0.00000 -0.00000 -0.00000 -0.11608 D20 1.75465 -0.00000 0.00000 -0.00000 -0.00000 1.75465 D21 -0.35308 -0.00000 0.00000 -0.00000 -0.00000 -0.35309 D22 -2.44539 -0.00000 0.00000 -0.00000 -0.00000 -2.44539 D23 -1.24485 0.00000 0.00000 -0.00000 -0.00000 -1.24485 D24 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 D25 0.83829 -0.00000 0.00000 -0.00000 -0.00000 0.83829 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08186 -0.00000 0.00000 -0.00000 -0.00000 -3.08187 D28 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D29 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 D30 1.21207 -0.00000 0.00000 0.00000 0.00000 1.21207 D31 -0.88741 0.00000 0.00000 -0.00000 -0.00000 -0.88741 D32 -2.94138 0.00000 0.00000 0.00000 0.00000 -2.94138 D33 -2.99288 -0.00000 0.00000 0.00000 0.00000 -2.99288 D34 1.19083 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D35 -0.86314 0.00000 0.00000 0.00000 0.00000 -0.86314 D36 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88919 D37 -2.98867 0.00000 0.00000 -0.00000 -0.00000 -2.98867 D38 1.24055 0.00000 0.00000 0.00000 0.00000 1.24055 D39 -0.06796 -0.00000 0.00000 0.00000 0.00000 -0.06796 D40 -3.12079 -0.00000 0.00000 -0.00000 -0.00000 -3.12079 D41 1.95859 -0.00000 0.00000 0.00000 0.00000 1.95859 D42 -1.09424 -0.00000 0.00000 0.00000 0.00000 -1.09424 D43 -2.20631 -0.00000 0.00000 0.00000 0.00000 -2.20631 D44 1.02404 -0.00000 0.00000 0.00000 0.00000 1.02404 D45 0.09739 -0.00000 0.00000 -0.00000 -0.00000 0.09738 D46 -3.02965 -0.00000 0.00000 -0.00000 -0.00000 -3.02965 D47 -1.95866 -0.00000 0.00000 -0.00000 -0.00000 -1.95866 D48 1.19749 -0.00000 0.00000 -0.00000 -0.00000 1.19749 D49 2.23054 -0.00000 0.00000 -0.00000 -0.00000 2.23054 D50 -0.89650 -0.00000 0.00000 -0.00000 -0.00000 -0.89650 D51 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08458 D52 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D53 -0.02890 -0.00000 0.00000 -0.00000 -0.00000 -0.02890 D54 3.04783 0.00000 0.00000 0.00000 0.00000 3.04783 D55 0.04531 -0.00000 0.00000 0.00000 0.00000 0.04532 D56 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D57 -3.00886 -0.00000 0.00000 -0.00000 -0.00000 -3.00886 D58 0.08277 0.00000 0.00000 0.00000 0.00000 0.08277 D59 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D60 -0.05789 0.00000 0.00000 -0.00000 -0.00000 -0.05789 D61 0.05772 -0.00000 0.00000 -0.00000 -0.00000 0.05772 D62 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D63 -3.10123 0.00000 0.00000 0.00000 0.00000 -3.10123 D64 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D65 0.09429 0.00000 0.00000 0.00000 0.00000 0.09429 D66 -2.99604 0.00000 0.00000 0.00000 0.00000 -2.99604 D67 -0.04101 0.00000 0.00000 0.00000 0.00000 -0.04101 D68 3.04673 0.00000 0.00000 0.00000 0.00000 3.04673 D69 3.04319 0.00000 0.00000 0.00000 0.00000 3.04319 D70 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D71 0.09019 -0.00000 0.00000 0.00000 0.00000 0.09019 D72 -3.11021 -0.00000 0.00000 0.00000 0.00000 -3.11020 D73 -3.06575 -0.00000 0.00000 -0.00000 -0.00000 -3.06575 D74 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D75 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D76 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D77 -3.13088 -0.00000 0.00000 -0.00000 -0.00000 -3.13088 D78 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D79 -3.08287 -0.00000 0.00000 -0.00002 -0.00002 -3.08289 D80 0.05965 -0.00000 0.00000 -0.00002 -0.00002 0.05963 D81 0.06972 -0.00000 0.00000 -0.00002 -0.00002 0.06970 D82 -3.07095 -0.00000 0.00000 -0.00002 -0.00002 -3.07097 D83 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D85 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D94 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D99 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D102 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.476118D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7671 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6811 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3735 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9649 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4083 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3173 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.317 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3443 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4388 -DE/DX = 0.0 ! ! R13 R(9,22) 1.339 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3355 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1589 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(12,33) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5452 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0833 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0881 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5581 -DE/DX = 0.0 ! ! R22 R(14,21) 1.471 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3942 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3829 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3928 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3812 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0856 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3642 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3788 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4002 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0773 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4678 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R37 R(25,30) 1.398 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0803 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0799 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3981 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3814 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9782 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1671 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4867 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2649 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7623 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6695 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1585 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1611 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2028 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2291 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5665 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2755 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1573 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5669 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6612 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.626 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8749 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4446 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1448 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0949 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9648 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7183 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1863 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9358 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.0853 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.052 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9036 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5697 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3373 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4991 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5297 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8692 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2053 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6979 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0272 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0369 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.0482 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8458 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.769 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.9581 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.9391 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.0412 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6107 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.048 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3366 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7473 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6487 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5297 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8046 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3629 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8312 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3071 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2553 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4349 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5343 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1421 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3236 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5495 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7296 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7203 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6817 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3394 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9789 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2079 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8448 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9473 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6495 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9455 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.405 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5877 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.095 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3172 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.992 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9823 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2914 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.595 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0563 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6694 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2931 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.1907 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.7481 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1991 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7598 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6755 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4936 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7512 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.051 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3414 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2273 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.945 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2149 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.5088 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.6512 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5342 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.2303 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.1104 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3249 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9106 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0305 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4539 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5779 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4171 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8539 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4465 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8448 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.5289 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4791 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.2296 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4545 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9466 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.2379 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.078 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.894 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8083 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2192 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6952 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.4124 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.6732 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5797 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5863 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.2231 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.611 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.8005 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.3655 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.7335 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.4499 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.656 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.6276 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.5964 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.7339 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.3951 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.7424 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.729 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.317 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3069 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7391 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6876 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2495 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4026 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.6602 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3498 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.5646 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.3618 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6938 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.1674 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.2016 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6545 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9765 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1909 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5939 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3864 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0165 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.6365 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.4164 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.9935 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.9536 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8141 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4727 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1329 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5802 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8256 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0925 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1227 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9592 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0441 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9588 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6748 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.24 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0564 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9698 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8587 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1151 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0665 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9787 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9597 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0049 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0238 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9409 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9308 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.512549D+01 0.130277D+02 0.434558D+02 x 0.305983D+00 0.777730D+00 0.259423D+01 y -0.405940D+01 -0.103180D+02 -0.344171D+02 z 0.311421D+01 0.791553D+01 0.264034D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.607120D+03 0.899658D+02 0.100100D+03 aniso 0.928617D+03 0.137607D+03 0.153108D+03 xx 0.216648D+03 0.321039D+02 0.357204D+02 yx -0.585520D+02 -0.867652D+01 -0.965393D+01 yy 0.497096D+03 0.736621D+02 0.819601D+02 zx 0.162617D+02 0.240974D+01 0.268120D+01 zy -0.276073D+03 -0.409098D+02 -0.455183D+02 zz 0.110761D+04 0.164132D+03 0.182621D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.63433583 17.89535214 1.17415716 9 -0.14049562 10.62443969 -9.38732512 9 5.69803110 19.05681544 -9.21391511 8 4.98133559 14.56682639 -2.66609005 1 3.19753074 14.20336499 -2.56229050 7 9.34597028 9.72242004 -7.04097459 7 9.24798123 13.58527215 -8.85165665 7 8.88993504 13.76216653 -6.32931430 7 3.04157434 22.11511192 -1.26115880 7 -1.56350261 34.39305056 4.51812658 6 9.51882803 11.13270890 -9.17648852 6 8.93194868 11.44394559 -5.29110427 6 8.26814423 16.14683719 -5.18063964 6 5.40485460 16.31046643 -4.63145930 6 3.87726562 15.61702248 -7.05119491 6 2.45352832 13.40110812 -7.11564649 6 1.22350157 12.77338806 -9.33426145 6 1.26298732 14.34526178 -11.44502134 6 2.74188969 16.49527337 -11.39593287 6 4.04522277 17.05579721 -9.24348143 6 4.61913622 18.88506467 -3.93797897 6 3.76345132 19.71691503 -1.62170383 6 2.61769489 20.46827308 2.73585221 6 2.40991239 22.56843461 1.13982750 6 1.56050033 25.09466439 1.90844639 6 1.01285428 25.65995062 4.42865202 6 0.20864814 28.05031538 5.10864712 6 -0.05658618 29.91622702 3.25889332 6 0.49044501 29.37065613 0.73240738 6 1.29246922 26.97564369 0.07285001 6 -0.88812955 32.38762704 3.95388878 1 9.86569166 10.33328802 -11.01623890 1 8.66141858 11.13122336 -3.30033716 1 2.36626693 12.10747438 -5.54144216 1 0.04941351 13.86546640 -13.02786060 1 4.68967248 20.30427214 -5.40467667 1 2.20083524 20.36623985 4.72591757 1 1.21733933 24.24285393 5.88375760 1 -0.21166577 28.48057291 7.05864417 1 0.28329184 30.81901821 -0.69057576 1 1.71877721 26.53153139 -1.87238663 1 8.83302382 17.62593797 -6.47825675 1 9.27441205 16.34796316 -3.39885346 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.512549D+01 0.130277D+02 0.434558D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.512549D+01 0.130277D+02 0.434558D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.607120D+03 0.899658D+02 0.100100D+03 aniso 0.928617D+03 0.137607D+03 0.153108D+03 xx 0.215661D+03 0.319577D+02 0.355577D+02 yx -0.563313D+02 -0.834743D+01 -0.928777D+01 yy 0.611799D+03 0.906593D+02 0.100872D+03 zx -0.867997D+00 -0.128624D+00 -0.143113D+00 zy 0.364472D+03 0.540092D+02 0.600933D+02 zz 0.993898D+03 0.147280D+03 0.163872D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\01-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RPW6B95D3/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2345546466,5.3 392414849,7.7628218554\F,-0.205380859,7.3606075306,1.4389931467\F,3.01 41021662,10.0999020288,4.8443940125\O,2.772654947,5.8955846842,5.09052 0216\H,1.8284210294,5.7070307584,5.0279161125\N,4.8635964111,6.2337947 986,1.5156698927\N,4.8147769528,8.2376751876,2.5555462295\N,4.70816332 65,7.2320480337,3.4519889017\N,1.9103153692,7.7123845296,8.7670771626\ N,-0.1475210569,9.1806137054,15.9165366758\C,4.909352483,7.5865956587, 1.4146558557\C,4.7270646132,6.0494949278,2.8128823803\C,4.4532572075,7 .5104763968,4.8403966863\C,2.9613243885,7.2885489513,5.1760038414\C,2. 0675169742,8.0551361258,4.1556297368\C,1.2792539753,7.3449206397,3.251 1731492\C,0.5499371284,8.0530562909,2.3136094061\C,0.5285691004,9.4455 49704,2.2924894969\C,1.3444484587,10.1417959545,3.1626432783\C,2.10933 53597,9.4408469602,4.0484554674\C,2.6084398186,7.8164913945,6.50283483 42\C,2.2427546088,7.1008362975,7.6232411659\C,1.7871436081,5.499171526 8,9.3753967688\C,1.6597000035,6.8425630078,9.7489984916\C,1.274805812, 7.3224144907,11.0817287802\C,1.0740599998,6.440064909,12.1462528406\C, 0.7081204486,6.9139198009,13.3921180279\C,0.5386807235,8.2871656617,13 .5877783414\C,0.7392103311,9.178499892,12.5295173265\C,1.1045711233,8. 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